[1-[(3-chloro-5-fluorophenyl)methyl]azepan-2-yl]methanol

C14H19ClFNO — CID 77094262

IUPAC[1-[(3-chloro-5-fluorophenyl)methyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C14H19ClFNO/c15-12-6-11(7-13(16)8-12)9-17-5-3-1-2-4-14(17)10-18/h6-8,14,18H,1-5,9-10H2
InChIKeyGVSQOFCPLNKIJZ-UHFFFAOYSA-N
MW271.76 g/mol
LogP3.22
Rot. Bonds3

About [1-[(3-chloro-5-fluorophenyl)methyl]azepan-2-yl]methanol

[1-[(3-chloro-5-fluorophenyl)methyl]azepan-2-yl]methanol (PubChem CID 77094262) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is [1-[(3-chloro-5-fluorophenyl)methyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[(3-chloro-5-fluorophenyl)methyl]azepan-2-yl]methanol
PubChem CID77094262
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC Name[1-[(3-chloro-5-fluorophenyl)methyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C14H19ClFNO/c15-12-6-11(7-13(16)8-12)9-17-5-3-1-2-4-14(17)10-18/h6-8,14,18H,1-5,9-10H2
InChIKeyGVSQOFCPLNKIJZ-UHFFFAOYSA-N
XLogP3.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-chloro-5-fluorophenyl)methyl]azepan-2-yl]methanol?
The IUPAC name of [1-[(3-chloro-5-fluorophenyl)methyl]azepan-2-yl]methanol (CID 77094262) is [1-[(3-chloro-5-fluorophenyl)methyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[(3-chloro-5-fluorophenyl)methyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[(3-chloro-5-fluorophenyl)methyl]azepan-2-yl]methanol is OCC1CCCCCN1Cc1cc(F)cc(Cl)c1.
What is the InChIKey of [1-[(3-chloro-5-fluorophenyl)methyl]azepan-2-yl]methanol?
The InChIKey is GVSQOFCPLNKIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO/c15-12-6-11(7-13(16)8-12)9-17-5-3-1-2-4-14(17)10-18/h6-8,14,18H,1-5,9-10H2.
What are the key properties of [1-[(3-chloro-5-fluorophenyl)methyl]azepan-2-yl]methanol?
[1-[(3-chloro-5-fluorophenyl)methyl]azepan-2-yl]methanol has a molecular weight of 271.76 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chloro-5-fluorophenyl)methyl]azepan-2-yl]methanol is sourced from PubChem (CID 77094262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).