(2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone

C19H19ClFNO — CID 90608526

IUPAC(2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C19H19ClFNO/c20-18-12-16(21)9-10-17(18)19(23)22-11-5-4-8-15(13-22)14-6-2-1-3-7-14/h1-3,6-7,9-10,12,15H,4-5,8,11,13H2
InChIKeyCXIFMAFNKBZYSV-UHFFFAOYSA-N
MW331.82 g/mol
LogP4.89
Rot. Bonds2

About (2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone

(2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone (PubChem CID 90608526) has the molecular formula C19H19ClFNO and a molecular weight of 331.82 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone
PubChem CID90608526
Molecular FormulaC19H19ClFNO
Molecular Weight331.82 g/mol
Exact Mass331.11
IUPAC Name(2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C19H19ClFNO/c20-18-12-16(21)9-10-17(18)19(23)22-11-5-4-8-15(13-22)14-6-2-1-3-7-14/h1-3,6-7,9-10,12,15H,4-5,8,11,13H2
InChIKeyCXIFMAFNKBZYSV-UHFFFAOYSA-N
XLogP4.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130954
(2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone
CID 121130881
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-difluorophenyl)methanone
CID 121146583
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone
CID 121146499
(3-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608444
(2-chloro-4-fluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032513
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
(2-chloro-4-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916558
(2-bromo-5-fluorophenyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 62070029
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
CID 119465102
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 99903015
phenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone
CID 121130874

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone (CID 90608526) is (2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone is O=C(c1ccc(F)cc1Cl)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone?
The InChIKey is CXIFMAFNKBZYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO/c20-18-12-16(21)9-10-17(18)19(23)22-11-5-4-8-15(13-22)14-6-2-1-3-7-14/h1-3,6-7,9-10,12,15H,4-5,8,11,13H2.
What are the key properties of (2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone?
(2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone has a molecular weight of 331.82 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone is sourced from PubChem (CID 90608526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).