[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone

C21H18F7NO — CID 121130936

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C21H18F7NO/c22-18-6-4-13(5-7-18)14-3-1-2-8-29(12-14)19(30)15-9-16(20(23,24)25)11-17(10-15)21(26,27)28/h4-7,9-11,14H,1-3,8,12H2
InChIKeyVODWYGAIXFCAPU-UHFFFAOYSA-N
MW433.37 g/mol
LogP6.27
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone (PubChem CID 121130936) has the molecular formula C21H18F7NO and a molecular weight of 433.37 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
PubChem CID121130936
Molecular FormulaC21H18F7NO
Molecular Weight433.37 g/mol
Exact Mass433.13
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C21H18F7NO/c22-18-6-4-13(5-7-18)14-3-1-2-8-29(12-14)19(30)15-9-16(20(23,24)25)11-17(10-15)21(26,27)28/h4-7,9-11,14H,1-3,8,12H2
InChIKeyVODWYGAIXFCAPU-UHFFFAOYSA-N
XLogP6.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.37
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121130934
[3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 121146311
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 87992818
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
4-[3-(4-fluorophenyl)azepane-1-carbonyl]-6-hydroxy-1H-pyridin-2-one
CID 121146340
(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 72717452
[3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 121146514
[3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 72717451
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(furan-3-yl)methanone
CID 99883345
[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone
CID 90608748
(2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130954
1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one
CID 90608728

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone (CID 121130936) is [3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone?
The InChIKey is VODWYGAIXFCAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F7NO/c22-18-6-4-13(5-7-18)14-3-1-2-8-29(12-14)19(30)15-9-16(20(23,24)25)11-17(10-15)21(26,27)28/h4-7,9-11,14H,1-3,8,12H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone has a molecular weight of 433.37 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone is sourced from PubChem (CID 121130936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).