3-(azepan-1-yl)-1-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol

C17H25ClFNO — CID 103039636

IUPAC3-(azepan-1-yl)-1-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol
SMILESCC(C)(C(O)Cc1ccc(F)c(Cl)c1)N1CCCCCC1
InChIInChI=1S/C17H25ClFNO/c1-17(2,20-9-5-3-4-6-10-20)16(21)12-13-7-8-15(19)14(18)11-13/h7-8,11,16,21H,3-6,9-10,12H2,1-2H3
InChIKeyQKCBMNIZBSNITA-UHFFFAOYSA-N
MW313.84 g/mol
LogP4.04
Rot. Bonds4

About 3-(azepan-1-yl)-1-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol

3-(azepan-1-yl)-1-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol (PubChem CID 103039636) has the molecular formula C17H25ClFNO and a molecular weight of 313.84 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol
PubChem CID103039636
Molecular FormulaC17H25ClFNO
Molecular Weight313.84 g/mol
Exact Mass313.16
IUPAC Name3-(azepan-1-yl)-1-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol
SMILESCC(C)(C(O)Cc1ccc(F)c(Cl)c1)N1CCCCCC1
InChIInChI=1S/C17H25ClFNO/c1-17(2,20-9-5-3-4-6-10-20)16(21)12-13-7-8-15(19)14(18)11-13/h7-8,11,16,21H,3-6,9-10,12H2,1-2H3
InChIKeyQKCBMNIZBSNITA-UHFFFAOYSA-N
XLogP4.04
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.84
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-ol
CID 103039633
[1-(3-chloro-4-fluorophenyl)-3-methyl-3-piperidin-1-ylbutan-2-yl]hydrazine
CID 103043966
1-(3-chloro-4-fluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-ol
CID 103039644
1-(3-chloro-4-fluorophenyl)-3-methyl-3-piperidin-1-ylpentan-2-amine
CID 103040217
1-(2,5-dichlorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-ol
CID 79056291
1-(2-chloro-5-fluorophenyl)-3-methyl-3-piperidin-1-ylbutan-2-ol
CID 102618078
3-(azepan-1-yl)-3-methyl-1-phenylbutan-2-ol
CID 79052263
1-(3-chloro-4-fluorophenyl)-3-methyl-3-piperidin-1-ylpentan-2-one
CID 103039428
1-(3-chloro-4-fluorophenyl)-3-ethoxy-3-ethylpentan-2-ol
CID 103039717
3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 82134465
2-(3-chloro-4-fluorophenyl)-1-(2-chlorophenyl)ethanol
CID 103038949
1-(3,4-dimethylphenyl)-3-methyl-3-morpholin-4-ylbutan-2-ol
CID 79045595

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol?
The IUPAC name of 3-(azepan-1-yl)-1-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol (CID 103039636) is 3-(azepan-1-yl)-1-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol.
What is the SMILES notation for 3-(azepan-1-yl)-1-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol?
The canonical SMILES for 3-(azepan-1-yl)-1-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol is CC(C)(C(O)Cc1ccc(F)c(Cl)c1)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-1-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol?
The InChIKey is QKCBMNIZBSNITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFNO/c1-17(2,20-9-5-3-4-6-10-20)16(21)12-13-7-8-15(19)14(18)11-13/h7-8,11,16,21H,3-6,9-10,12H2,1-2H3.
What are the key properties of 3-(azepan-1-yl)-1-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol?
3-(azepan-1-yl)-1-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol has a molecular weight of 313.84 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol is sourced from PubChem (CID 103039636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).