1-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol

C14H19ClFNO2 — CID 56904231

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
SMILESOCC1(O)CCCN(Cc2cccc(Cl)c2F)CC1
InChIInChI=1S/C14H19ClFNO2/c15-12-4-1-3-11(13(12)16)9-17-7-2-5-14(19,10-18)6-8-17/h1,3-4,18-19H,2,5-10H2
InChIKeyHTMDDGPZKWULPI-UHFFFAOYSA-N
MW287.76 g/mol
LogP2.19
Rot. Bonds3

About 1-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol

1-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol (PubChem CID 56904231) has the molecular formula C14H19ClFNO2 and a molecular weight of 287.76 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
PubChem CID56904231
Molecular FormulaC14H19ClFNO2
Molecular Weight287.76 g/mol
Exact Mass287.11
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
SMILESOCC1(O)CCCN(Cc2cccc(Cl)c2F)CC1
InChIInChI=1S/C14H19ClFNO2/c15-12-4-1-3-11(13(12)16)9-17-7-2-5-14(19,10-18)6-8-17/h1,3-4,18-19H,2,5-10H2
InChIKeyHTMDDGPZKWULPI-UHFFFAOYSA-N
XLogP2.19
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-Chloro-2-fluorophenyl)methyl-methylamino]-2-methylbutan-2-ol
CID 50972436
1-(3,4-Difluorobenzyl)-4-(hydroxymethyl)-4-azepanol
CID 56886709
(4S)-4-[(2-chloro-3-fluorophenyl)methyl-methylamino]pentane-1,2-diol
CID 91291463
(2S,4S)-4-[(2-chloro-3-fluorophenyl)methyl-methylamino]pentane-1,2-diol
CID 123173804
2-[1-[(3-Chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 10492368
5-[(3-Chloro-4-fluorophenyl)methylamino]pentan-1-ol
CID 62538621
[1-[(3-Chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 64868400
1-(6-Chloro-2-fluoro-3-methylbenzyl)-3-(hydroxymethyl)-3-piperidinol
CID 70762161
(3R*,4R*)-1-(3-chloro-2-fluorobenzyl)-4-(2-methoxyethyl)-3-methyl-4-piperidinol
CID 72898869
3-[1-(5-Chloro-2-fluorobenzyl)piperidin-3-yl]propan-1-ol
CID 77091558
[1-(3-Chloro-5-fluorobenzyl)azepan-2-yl]methanol
CID 77094262
3-[(3-Chloro-4-fluorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 81144881

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol (CID 56904231) is 1-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol is OCC1(O)CCCN(Cc2cccc(Cl)c2F)CC1.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol?
The InChIKey is HTMDDGPZKWULPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2/c15-12-4-1-3-11(13(12)16)9-17-7-2-5-14(19,10-18)6-8-17/h1,3-4,18-19H,2,5-10H2.
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol?
1-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol has a molecular weight of 287.76 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol is sourced from PubChem (CID 56904231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).