(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone

C19H19BrFNO — CID 72717452

IUPAC(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C19H19BrFNO/c20-17-8-4-15(5-9-17)19(23)22-12-2-1-3-16(13-22)14-6-10-18(21)11-7-14/h4-11,16H,1-3,12-13H2
InChIKeyBHHVEVFGILIEFT-UHFFFAOYSA-N
MW376.27 g/mol
LogP5.00
Rot. Bonds2

About (4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone

(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone (PubChem CID 72717452) has the molecular formula C19H19BrFNO and a molecular weight of 376.27 g/mol. Its IUPAC name is (4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
PubChem CID72717452
Molecular FormulaC19H19BrFNO
Molecular Weight376.27 g/mol
Exact Mass375.06
IUPAC Name(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C19H19BrFNO/c20-17-8-4-15(5-9-17)19(23)22-12-2-1-3-16(13-22)14-6-10-18(21)11-7-14/h4-11,16H,1-3,12-13H2
InChIKeyBHHVEVFGILIEFT-UHFFFAOYSA-N
XLogP5.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
(4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883377
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(furan-3-yl)methanone
CID 99883345
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130936
4-[3-(4-fluorophenyl)azepane-1-carbonyl]-6-hydroxy-1H-pyridin-2-one
CID 121146340
[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone
CID 90608748
[3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 121146311
(4-cyclohexylphenyl)-pyrrolidin-1-ylmethanone
CID 78791688
3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
CID 99873270
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
[3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 72717451
[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121130934

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone (CID 72717452) is (4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone is O=C(c1ccc(Br)cc1)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of (4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone?
The InChIKey is BHHVEVFGILIEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO/c20-17-8-4-15(5-9-17)19(23)22-12-2-1-3-16(13-22)14-6-10-18(21)11-7-14/h4-11,16H,1-3,12-13H2.
What are the key properties of (4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone?
(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone has a molecular weight of 376.27 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone is sourced from PubChem (CID 72717452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).