(2-chloro-4-fluorophenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone

C14H17ClFNO3 — CID 56891390

IUPAC(2-chloro-4-fluorophenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCCC(O)(CO)CC1
InChIInChI=1S/C14H17ClFNO3/c15-12-8-10(16)2-3-11(12)13(19)17-6-1-4-14(20,9-18)5-7-17/h2-3,8,18,20H,1,4-7,9H2
InChIKeyJHHHDJDXLRQWIF-UHFFFAOYSA-N
MW301.74 g/mol
LogP1.83
Rot. Bonds2

About (2-chloro-4-fluorophenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone

(2-chloro-4-fluorophenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 56891390) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.74 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID56891390
Molecular FormulaC14H17ClFNO3
Molecular Weight301.74 g/mol
Exact Mass301.09
IUPAC Name(2-chloro-4-fluorophenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCCC(O)(CO)CC1
InChIInChI=1S/C14H17ClFNO3/c15-12-8-10(16)2-3-11(12)13(19)17-6-1-4-14(20,9-18)5-7-17/h2-3,8,18,20H,1,4-7,9H2
InChIKeyJHHHDJDXLRQWIF-UHFFFAOYSA-N
XLogP1.83
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone (CID 56891390) is (2-chloro-4-fluorophenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone is O=C(c1ccc(F)cc1Cl)N1CCCC(O)(CO)CC1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is JHHHDJDXLRQWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c15-12-8-10(16)2-3-11(12)13(19)17-6-1-4-14(20,9-18)5-7-17/h2-3,8,18,20H,1,4-7,9H2.
What are the key properties of (2-chloro-4-fluorophenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 301.74 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 56891390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).