1-(chloromethyl)-4-methoxybenzene;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol

C40H37ClF8N4O4 — CID 165063377

IUPAC1-(chloromethyl)-4-methoxybenzene;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
SMILESCOc1ccc(CCl)cc1.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2ccc(C(F)(F)F)n2)cc1.C[C@@H](O)c1cc(F)ccc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C20H18F4N2O2.C12H10F4N2O.C8H9ClO/c1-13(28-12-14-3-6-16(27-2)7-4-14)17-11-15(21)5-8-18(17)26-10-9-19(25-26)20(22,23)24;1-7(19)9-6-8(13)2-3-10(9)18-5-4-11(17-18)12(14,15)16;1-10-8-4-2-7(6-9)3-5-8/h3-11,13H,12H2,1-2H3;2-7,19H,1H3;2-5H,6H2,1H3/t13-;7-;/m11./s1
InChIKeyROJROBCGKAGNOS-ZXPMCHMGSA-N
MW825.20 g/mol
LogP10.83
Rot. Bonds10

About 1-(chloromethyl)-4-methoxybenzene;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol

1-(chloromethyl)-4-methoxybenzene;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol (PubChem CID 165063377) has the molecular formula C40H37ClF8N4O4 and a molecular weight of 825.20 g/mol. Its IUPAC name is 1-(chloromethyl)-4-methoxybenzene;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol.

Molecular Properties

Compound Name1-(chloromethyl)-4-methoxybenzene;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
PubChem CID165063377
Molecular FormulaC40H37ClF8N4O4
Molecular Weight825.20 g/mol
Exact Mass824.24
IUPAC Name1-(chloromethyl)-4-methoxybenzene;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
SMILESCOc1ccc(CCl)cc1.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2ccc(C(F)(F)F)n2)cc1.C[C@@H](O)c1cc(F)ccc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C20H18F4N2O2.C12H10F4N2O.C8H9ClO/c1-13(28-12-14-3-6-16(27-2)7-4-14)17-11-15(21)5-8-18(17)26-10-9-19(25-26)20(22,23)24;1-7(19)9-6-8(13)2-3-10(9)18-5-4-11(17-18)12(14,15)16;1-10-8-4-2-7(6-9)3-5-8/h3-11,13H,12H2,1-2H3;2-7,19H,1H3;2-5H,6H2,1H3/t13-;7-;/m11./s1
InChIKeyROJROBCGKAGNOS-ZXPMCHMGSA-N
XLogP10.83
TPSA83.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.20
LogP ≤ 510.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(chloromethyl)-4-methoxybenzene;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol with MolForge

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Related Compounds

(E,1R)-2-ethyl-7-[4-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-1-[4-fluoro-3-[(4-methoxyphenyl)methoxy]phenyl]-6-methylhept-6-en-1-ol
CID 70807248
[3-[[1-(4-Fluorophenyl)-4-methylpyrazol-5-yl]methylidene]-2-methylcyclohexyl]-(4-phenoxyphenyl)methanol
CID 123758799
(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol
CID 164718517
3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole
CID 164718551
1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole
CID 164718610
1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole
CID 164718730
(1-ethylpyrazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol
CID 164718798
4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole
CID 164718871
[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol
CID 164718973
1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole
CID 164719038
[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol
CID 164719124
[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(2H-triazol-4-yl)methanol
CID 164719167

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-methoxybenzene;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol?
The IUPAC name of 1-(chloromethyl)-4-methoxybenzene;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol (CID 165063377) is 1-(chloromethyl)-4-methoxybenzene;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol.
What is the SMILES notation for 1-(chloromethyl)-4-methoxybenzene;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol?
The canonical SMILES for 1-(chloromethyl)-4-methoxybenzene;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol is COc1ccc(CCl)cc1.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2ccc(C(F)(F)F)n2)cc1.C[C@@H](O)c1cc(F)ccc1-n1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-(chloromethyl)-4-methoxybenzene;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol?
The InChIKey is ROJROBCGKAGNOS-ZXPMCHMGSA-N. The full InChI is InChI=1S/C20H18F4N2O2.C12H10F4N2O.C8H9ClO/c1-13(28-12-14-3-6-16(27-2)7-4-14)17-11-15(21)5-8-18(17)26-10-9-19(25-26)20(22,23)24;1-7(19)9-6-8(13)2-3-10(9)18-5-4-11(17-18)12(14,15)16;1-10-8-4-2-7(6-9)3-5-8/h3-11,13H,12H2,1-2H3;2-7,19H,1H3;2-5H,6H2,1H3/t13-;7-;/m11./s1.
What are the key properties of 1-(chloromethyl)-4-methoxybenzene;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol?
1-(chloromethyl)-4-methoxybenzene;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol has a molecular weight of 825.20 g/mol, XLogP of 10.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-methoxybenzene;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;(1R)-1-[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol is sourced from PubChem (CID 165063377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).