4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol

C13H17ClFNO — CID 103039159

IUPAC4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol
SMILESOC1(Cc2ccc(F)c(Cl)c2)CCCNCC1
InChIInChI=1S/C13H17ClFNO/c14-11-8-10(2-3-12(11)15)9-13(17)4-1-6-16-7-5-13/h2-3,8,16-17H,1,4-7,9H2
InChIKeyIOXZSSWFXNOZLY-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.53
Rot. Bonds2

About 4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol

4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol (PubChem CID 103039159) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol
PubChem CID103039159
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol
SMILESOC1(Cc2ccc(F)c(Cl)c2)CCCNCC1
InChIInChI=1S/C13H17ClFNO/c14-11-8-10(2-3-12(11)15)9-13(17)4-1-6-16-7-5-13/h2-3,8,16-17H,1,4-7,9H2
InChIKeyIOXZSSWFXNOZLY-UHFFFAOYSA-N
XLogP2.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-ol
CID 103038905
1-[(3-chloro-4-fluorophenyl)methyl]cyclobutan-1-ol
CID 103039079
4-[(3,4-difluorophenyl)methyl]piperidin-4-ol
CID 59003395
3-[(3-chloro-4-fluorophenyl)methyl]oxan-3-ol
CID 103039030
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptan-1-ol
CID 107883416
1-[(4-chloro-3-fluorophenyl)methyl]cyclohexan-1-ol
CID 107883405
3-[(3,4-difluorophenyl)methyl]pyrrolidin-3-ol
CID 82920758
2-chloro-4-[[1-(chloromethyl)cyclobutyl]methyl]-1-fluorobenzene
CID 103042016
4-[(2,3-difluorophenyl)methyl]azepan-4-ol
CID 103982867
4-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-ol
CID 62786575
4-[(5-chlorothiophen-2-yl)methyl]azepan-4-ol
CID 103982903
1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 62538939

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol (CID 103039159) is 4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol is OC1(Cc2ccc(F)c(Cl)c2)CCCNCC1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol?
The InChIKey is IOXZSSWFXNOZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c14-11-8-10(2-3-12(11)15)9-13(17)4-1-6-16-7-5-13/h2-3,8,16-17H,1,4-7,9H2.
What are the key properties of 4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol?
4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol has a molecular weight of 257.74 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)methyl]azepan-4-ol is sourced from PubChem (CID 103039159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).