1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one

C16H21ClFNO — CID 103046626

IUPAC1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1Cc1cc(Cl)ccc1F
InChIInChI=1S/C16H21ClFNO/c1-12(20)9-15-5-3-2-4-8-19(15)11-13-10-14(17)6-7-16(13)18/h6-7,10,15H,2-5,8-9,11H2,1H3
InChIKeyJGGMMAXPZBHUPE-UHFFFAOYSA-N
MW297.80 g/mol
LogP4.20
Rot. Bonds4

About 1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one

1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one (PubChem CID 103046626) has the molecular formula C16H21ClFNO and a molecular weight of 297.80 g/mol. Its IUPAC name is 1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one
PubChem CID103046626
Molecular FormulaC16H21ClFNO
Molecular Weight297.80 g/mol
Exact Mass297.13
IUPAC Name1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1Cc1cc(Cl)ccc1F
InChIInChI=1S/C16H21ClFNO/c1-12(20)9-15-5-3-2-4-8-19(15)11-13-10-14(17)6-7-16(13)18/h6-7,10,15H,2-5,8-9,11H2,1H3
InChIKeyJGGMMAXPZBHUPE-UHFFFAOYSA-N
XLogP4.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one
CID 79559683
4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile
CID 79539115
2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 114866950
[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 103881513
2-(2-chloroethyl)-1-[(5-chloro-2-fluorophenyl)methyl]piperidine
CID 103049964
1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79540783
1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one
CID 79560534
2-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61371710
4-fluoro-3-[(2-propylpiperidin-1-yl)methyl]benzohydrazide
CID 107458723
[(2R)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanol
CID 86329631
3-[1-[(2,5-difluorophenyl)methyl]piperidin-2-yl]propanoic acid
CID 62215995
2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane
CID 116638390

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one (CID 103046626) is 1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1Cc1cc(Cl)ccc1F.
What is the InChIKey of 1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one?
The InChIKey is JGGMMAXPZBHUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO/c1-12(20)9-15-5-3-2-4-8-19(15)11-13-10-14(17)6-7-16(13)18/h6-7,10,15H,2-5,8-9,11H2,1H3.
What are the key properties of 1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one?
1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one has a molecular weight of 297.80 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one is sourced from PubChem (CID 103046626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).