2-amino-6-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol

C13H19FN2O — CID 171253920

IUPAC2-amino-6-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol
SMILESNc1cc(F)cc([C@@H](N)C2CCCCC2)c1O
InChIInChI=1S/C13H19FN2O/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h6-8,12,17H,1-5,15-16H2/t12-/m0/s1
InChIKeyLEQAQUXMAJEZPI-LBPRGKRZSA-N
MW238.31 g/mol
LogP2.69
Rot. Bonds2

About 2-amino-6-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol

2-amino-6-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol (PubChem CID 171253920) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-amino-6-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-amino-6-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol
PubChem CID171253920
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name2-amino-6-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol
SMILESNc1cc(F)cc([C@@H](N)C2CCCCC2)c1O
InChIInChI=1S/C13H19FN2O/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h6-8,12,17H,1-5,15-16H2/t12-/m0/s1
InChIKeyLEQAQUXMAJEZPI-LBPRGKRZSA-N
XLogP2.69
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[(R)-amino(cyclobutyl)methyl]-4-fluorophenol;hydrochloride
CID 171257260
2-amino-6-[(R)-amino(oxan-4-yl)methyl]-4-fluorophenol
CID 171257268
2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171224995
2-[(R)-amino(cyclohexyl)methyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205422
2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride
CID 171256025
2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol
CID 171255475
(S)-cyclohexyl-(2,3,5-trifluorophenyl)methanamine
CID 171224857
2-[(S)-amino(cyclopropyl)methyl]-4-fluoro-6-methylphenol
CID 130752620
2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol
CID 171255942
2-[(R)-amino(cyclopropyl)methyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205419
2-amino-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300852
2-[(R)-amino(cyclopentyl)methyl]-4-bromo-6-fluorophenol
CID 131256962

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol?
The IUPAC name of 2-amino-6-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol (CID 171253920) is 2-amino-6-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol.
What is the SMILES notation for 2-amino-6-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol?
The canonical SMILES for 2-amino-6-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol is Nc1cc(F)cc([C@@H](N)C2CCCCC2)c1O.
What is the InChIKey of 2-amino-6-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol?
The InChIKey is LEQAQUXMAJEZPI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19FN2O/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h6-8,12,17H,1-5,15-16H2/t12-/m0/s1.
What are the key properties of 2-amino-6-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol?
2-amino-6-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol has a molecular weight of 238.31 g/mol, XLogP of 2.69, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol is sourced from PubChem (CID 171253920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).