N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide

C20H18BrF4NO2 — CID 60620970

IUPACN-[[4-(4-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(NCC1(c2ccc(Br)cc2)CCOCC1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H18BrF4NO2/c21-15-4-2-14(3-5-15)19(7-9-28-10-8-19)12-26-18(27)13-1-6-17(22)16(11-13)20(23,24)25/h1-6,11H,7-10,12H2,(H,26,27)
InChIKeyOXGDMVOMIDNZPK-UHFFFAOYSA-N
MW460.27 g/mol
LogP5.09
Rot. Bonds4

About N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 60620970) has the molecular formula C20H18BrF4NO2 and a molecular weight of 460.27 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide
PubChem CID60620970
Molecular FormulaC20H18BrF4NO2
Molecular Weight460.27 g/mol
Exact Mass459.05
IUPAC NameN-[[4-(4-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(NCC1(c2ccc(Br)cc2)CCOCC1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H18BrF4NO2/c21-15-4-2-14(3-5-15)19(7-9-28-10-8-19)12-26-18(27)13-1-6-17(22)16(11-13)20(23,24)25/h1-6,11H,7-10,12H2,(H,26,27)
InChIKeyOXGDMVOMIDNZPK-UHFFFAOYSA-N
XLogP5.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.27
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-difluoro-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450150
3,4-difluoro-N-[[(4R)-4-phenyloxepan-4-yl]methyl]benzamide
CID 95100723
5-bromo-2-chloro-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]benzamide
CID 27449067
3-fluoro-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450060
4-fluoro-N-[(1-methylcyclobutyl)methyl]-3-(trifluoromethyl)benzamide
CID 103737493
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450186
N-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 95100724
4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 79039692
2-amino-N-[[4-(4-bromophenyl)oxan-4-yl]methyl]benzamide;hydrochloride
CID 119945234
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 56819138
4-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 40617546
1-amino-N-[[4-(4-bromophenyl)oxan-4-yl]methyl]cyclopentane-1-carboxamide
CID 119314904

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 60620970) is N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide is O=C(NCC1(c2ccc(Br)cc2)CCOCC1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is OXGDMVOMIDNZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF4NO2/c21-15-4-2-14(3-5-15)19(7-9-28-10-8-19)12-26-18(27)13-1-6-17(22)16(11-13)20(23,24)25/h1-6,11H,7-10,12H2,(H,26,27).
What are the key properties of N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide?
N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 460.27 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromophenyl)oxan-4-yl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 60620970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).