3-(4-fluoro-2-methylphenyl)oxane;N-methylethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene;2H-pyran-5-one

C29H35F7N2O4 — CID 143495145

IUPAC3-(4-fluoro-2-methylphenyl)oxane;N-methylethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene;2H-pyran-5-one
SMILESCCNC.Cc1cc(F)ccc1C1CCCOC1.O=C1C=CCOC1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15FO.C9H5F6NO.C5H6O2.C3H9N/c1-9-7-11(13)4-5-12(9)10-3-2-6-14-8-10;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15;6-5-2-1-3-7-4-5;1-3-4-2/h4-5,7,10H,2-3,6,8H2,1H3;1-3H,4H2;1-2H,3-4H2;4H,3H2,1-2H3
InChIKeyXERXFLDOGZPTQK-UHFFFAOYSA-N
MW608.60 g/mol
LogP7.39
Rot. Bonds4

About 3-(4-fluoro-2-methylphenyl)oxane;N-methylethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene;2H-pyran-5-one

3-(4-fluoro-2-methylphenyl)oxane;N-methylethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene;2H-pyran-5-one (PubChem CID 143495145) has the molecular formula C29H35F7N2O4 and a molecular weight of 608.60 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)oxane;N-methylethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene;2H-pyran-5-one.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)oxane;N-methylethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene;2H-pyran-5-one
PubChem CID143495145
Molecular FormulaC29H35F7N2O4
Molecular Weight608.60 g/mol
Exact Mass608.25
IUPAC Name3-(4-fluoro-2-methylphenyl)oxane;N-methylethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene;2H-pyran-5-one
SMILESCCNC.Cc1cc(F)ccc1C1CCCOC1.O=C1C=CCOC1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15FO.C9H5F6NO.C5H6O2.C3H9N/c1-9-7-11(13)4-5-12(9)10-3-2-6-14-8-10;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15;6-5-2-1-3-7-4-5;1-3-4-2/h4-5,7,10H,2-3,6,8H2,1H3;1-3H,4H2;1-2H,3-4H2;4H,3H2,1-2H3
InChIKeyXERXFLDOGZPTQK-UHFFFAOYSA-N
XLogP7.39
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.60
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-(4-fluorophenyl)oxan-3-yl]methyl-methylamino]-2-methylcyclopent-2-en-1-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245895
1-cyclohexyl-4-fluorobenzene;N,N-dimethylacetamide;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143439120
(2S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide
CID 87610808
5-[2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143439130
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-fluoro-2-methylphenyl)-3-methylpiperazine-1-carboxylic acid
CID 159699429
N-[[3-(4-fluorophenyl)cyclohexyl]methyl]-N-methylacetamide;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 145486468
5-[2-(4-fluorophenyl)cyclopentyl]-1-methylpyrrolidin-2-one;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143439104
[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate
CID 24771481
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(diethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;(2S,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(diethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;dihydrochloride
CID 161010270
3-amino-5-[2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one;ethane;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene
CID 143595842
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide
CID 87762504
(2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[2-fluoroethyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 91186514

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)oxane;N-methylethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene;2H-pyran-5-one?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)oxane;N-methylethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene;2H-pyran-5-one (CID 143495145) is 3-(4-fluoro-2-methylphenyl)oxane;N-methylethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene;2H-pyran-5-one.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)oxane;N-methylethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene;2H-pyran-5-one?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)oxane;N-methylethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene;2H-pyran-5-one is CCNC.Cc1cc(F)ccc1C1CCCOC1.O=C1C=CCOC1.O=NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)oxane;N-methylethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene;2H-pyran-5-one?
The InChIKey is XERXFLDOGZPTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO.C9H5F6NO.C5H6O2.C3H9N/c1-9-7-11(13)4-5-12(9)10-3-2-6-14-8-10;10-8(11,12)6-1-5(4-16-17)2-7(3-6)9(13,14)15;6-5-2-1-3-7-4-5;1-3-4-2/h4-5,7,10H,2-3,6,8H2,1H3;1-3H,4H2;1-2H,3-4H2;4H,3H2,1-2H3.
What are the key properties of 3-(4-fluoro-2-methylphenyl)oxane;N-methylethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene;2H-pyran-5-one?
3-(4-fluoro-2-methylphenyl)oxane;N-methylethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene;2H-pyran-5-one has a molecular weight of 608.60 g/mol, XLogP of 7.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenyl)oxane;N-methylethanamine;1-(nitrosomethyl)-3,5-bis(trifluoromethyl)benzene;2H-pyran-5-one is sourced from PubChem (CID 143495145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).