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

C19H18ClF2NO — CID 121130954

IUPAC(2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C19H18ClF2NO/c20-18-11-16(22)8-9-17(18)19(24)23-10-2-1-3-14(12-23)13-4-6-15(21)7-5-13/h4-9,11,14H,1-3,10,12H2
InChIKeyQFEQSNIHHIMTOO-UHFFFAOYSA-N
MW349.81 g/mol
LogP5.03
Rot. Bonds2

About (2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone

(2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone (PubChem CID 121130954) has the molecular formula C19H18ClF2NO and a molecular weight of 349.81 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
PubChem CID121130954
Molecular FormulaC19H18ClF2NO
Molecular Weight349.81 g/mol
Exact Mass349.10
IUPAC Name(2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C19H18ClF2NO/c20-18-11-16(22)8-9-17(18)19(24)23-10-2-1-3-14(12-23)13-4-6-15(21)7-5-13/h4-9,11,14H,1-3,10,12H2
InChIKeyQFEQSNIHHIMTOO-UHFFFAOYSA-N
XLogP5.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.81
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608526
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-difluorophenyl)methanone
CID 121146583
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone
CID 121146499
(2-chloro-4-fluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032513
(2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone
CID 121130881
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
(2-chloro-4-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916558
(2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638995
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 99903015
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
CID 119465102
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
(2-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428671

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone (CID 121130954) is (2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone is O=C(c1ccc(F)cc1Cl)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone?
The InChIKey is QFEQSNIHHIMTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2NO/c20-18-11-16(22)8-9-17(18)19(24)23-10-2-1-3-14(12-23)13-4-6-15(21)7-5-13/h4-9,11,14H,1-3,10,12H2.
What are the key properties of (2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone has a molecular weight of 349.81 g/mol, XLogP of 5.03, 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-(4-fluorophenyl)azepan-1-yl]methanone is sourced from PubChem (CID 121130954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).