6-[(S)-amino(cyclopentyl)methyl]-2,3-difluorophenol

C12H15F2NO — CID 131317967

IUPAC6-[(S)-amino(cyclopentyl)methyl]-2,3-difluorophenol
SMILESN[C@H](c1ccc(F)c(F)c1O)C1CCCC1
InChIInChI=1S/C12H15F2NO/c13-9-6-5-8(12(16)10(9)14)11(15)7-3-1-2-4-7/h5-7,11,16H,1-4,15H2/t11-/m0/s1
InChIKeyTYVZWYVJQZGNRY-NSHDSACASA-N
MW227.25 g/mol
LogP2.86
Rot. Bonds2

About 6-[(S)-amino(cyclopentyl)methyl]-2,3-difluorophenol

6-[(S)-amino(cyclopentyl)methyl]-2,3-difluorophenol (PubChem CID 131317967) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 6-[(S)-amino(cyclopentyl)methyl]-2,3-difluorophenol.

Molecular Properties

Compound Name6-[(S)-amino(cyclopentyl)methyl]-2,3-difluorophenol
PubChem CID131317967
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name6-[(S)-amino(cyclopentyl)methyl]-2,3-difluorophenol
SMILESN[C@H](c1ccc(F)c(F)c1O)C1CCCC1
InChIInChI=1S/C12H15F2NO/c13-9-6-5-8(12(16)10(9)14)11(15)7-3-1-2-4-7/h5-7,11,16H,1-4,15H2/t11-/m0/s1
InChIKeyTYVZWYVJQZGNRY-NSHDSACASA-N
XLogP2.86
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

cycloheptyl-(2,3,4-trifluorophenyl)methanamine
CID 65399083
(R)-cyclopentyl-(2,3,4-trifluorophenyl)methanamine;hydrochloride
CID 171205794
6-[(S)-amino(cyclohexyl)methyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253430
2-amino-6-[(S)-amino(cyclobutyl)methyl]-3-fluorophenol;hydrochloride
CID 171254045
(2-bromo-3,4-difluorophenyl)-cyclopentylmethanamine
CID 103852506
6-[(R)-amino(cyclobutyl)methyl]-2-bromo-3-fluorophenol;hydrochloride
CID 171256976
(2-bromo-3,4-difluorophenyl)-cyclobutylmethanamine
CID 103852507
2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol
CID 171255942
(R)-(5-chloro-2-fluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171202097
2-[(R)-amino(cyclopentyl)methyl]-4-bromo-6-fluorophenol
CID 131256962
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253038
6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol
CID 130817233

Frequently Asked Questions

What is the IUPAC name of 6-[(S)-amino(cyclopentyl)methyl]-2,3-difluorophenol?
The IUPAC name of 6-[(S)-amino(cyclopentyl)methyl]-2,3-difluorophenol (CID 131317967) is 6-[(S)-amino(cyclopentyl)methyl]-2,3-difluorophenol.
What is the SMILES notation for 6-[(S)-amino(cyclopentyl)methyl]-2,3-difluorophenol?
The canonical SMILES for 6-[(S)-amino(cyclopentyl)methyl]-2,3-difluorophenol is N[C@H](c1ccc(F)c(F)c1O)C1CCCC1.
What is the InChIKey of 6-[(S)-amino(cyclopentyl)methyl]-2,3-difluorophenol?
The InChIKey is TYVZWYVJQZGNRY-NSHDSACASA-N. The full InChI is InChI=1S/C12H15F2NO/c13-9-6-5-8(12(16)10(9)14)11(15)7-3-1-2-4-7/h5-7,11,16H,1-4,15H2/t11-/m0/s1.
What are the key properties of 6-[(S)-amino(cyclopentyl)methyl]-2,3-difluorophenol?
6-[(S)-amino(cyclopentyl)methyl]-2,3-difluorophenol has a molecular weight of 227.25 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-amino(cyclopentyl)methyl]-2,3-difluorophenol is sourced from PubChem (CID 131317967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).