(3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone

C16H21BrFNO — CID 103707510

IUPAC(3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone
SMILESCC(C)C1CCCN(C(=O)c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C16H21BrFNO/c1-11(2)12-4-3-8-19(9-7-12)16(20)13-5-6-15(18)14(17)10-13/h5-6,10-12H,3-4,7-9H2,1-2H3
InChIKeyWRECEKXGECGVRK-UHFFFAOYSA-N
MW342.25 g/mol
LogP4.49
Rot. Bonds2

About (3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone

(3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone (PubChem CID 103707510) has the molecular formula C16H21BrFNO and a molecular weight of 342.25 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone
PubChem CID103707510
Molecular FormulaC16H21BrFNO
Molecular Weight342.25 g/mol
Exact Mass341.08
IUPAC Name(3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone
SMILESCC(C)C1CCCN(C(=O)c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C16H21BrFNO/c1-11(2)12-4-3-8-19(9-7-12)16(20)13-5-6-15(18)14(17)10-13/h5-6,10-12H,3-4,7-9H2,1-2H3
InChIKeyWRECEKXGECGVRK-UHFFFAOYSA-N
XLogP4.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 107030669
[3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 86813854
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 113356586
(4-amino-3-bromophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495489
(3-bromo-4-fluorophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103706547
(4-aminopiperidin-1-yl)-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119376292
1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 103706987
1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 103706279
(3-bromo-4-fluorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119647709
(3-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 67385652
(4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 119787850
(3-bromo-4-fluorophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71922611

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone?
The IUPAC name of (3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone (CID 103707510) is (3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone?
The canonical SMILES for (3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone is CC(C)C1CCCN(C(=O)c2ccc(F)c(Br)c2)CC1.
What is the InChIKey of (3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone?
The InChIKey is WRECEKXGECGVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO/c1-11(2)12-4-3-8-19(9-7-12)16(20)13-5-6-15(18)14(17)10-13/h5-6,10-12H,3-4,7-9H2,1-2H3.
What are the key properties of (3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone?
(3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone has a molecular weight of 342.25 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone is sourced from PubChem (CID 103707510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).