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

C13H17ClFNO — CID 171255942

IUPAC2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol
SMILESN[C@H](c1cc(Cl)cc(F)c1O)C1CCCCC1
InChIInChI=1S/C13H17ClFNO/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h6-8,12,17H,1-5,16H2/t12-/m0/s1
InChIKeyZCOHCHVZHLOAMC-LBPRGKRZSA-N
MW257.74 g/mol
LogP3.76
Rot. Bonds2

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

2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol (PubChem CID 171255942) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol.

Molecular Properties

Compound Name2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol
PubChem CID171255942
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol
SMILESN[C@H](c1cc(Cl)cc(F)c1O)C1CCCCC1
InChIInChI=1S/C13H17ClFNO/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h6-8,12,17H,1-5,16H2/t12-/m0/s1
InChIKeyZCOHCHVZHLOAMC-LBPRGKRZSA-N
XLogP3.76
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.76
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

2-[(R)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol
CID 171257056
(R)-(5-chloro-2-fluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171202097
2-[(S)-amino(cyclohexyl)methyl]-6-bromo-4-chlorophenol;hydrochloride
CID 171253713
2-[(R)-amino(cyclopentyl)methyl]-4-bromo-6-fluorophenol
CID 131256962
3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257762
(S)-(4-chloro-2,6-difluorophenyl)-cyclopentylmethanamine
CID 131484031
3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171254416
2-[(S)-amino(cyclopropyl)methyl]-4,6-dichlorophenol;hydrochloride
CID 171217225
2-amino-6-[(S)-amino(cyclohexyl)methyl]-4-fluorophenol
CID 171253920
6-[(S)-amino(cyclopentyl)methyl]-2,3-difluorophenol
CID 131317967
2-[(R)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol
CID 130715689
2-[(S)-amino(cyclobutyl)methyl]-4-chlorophenol;hydrochloride
CID 171217140

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol?
The IUPAC name of 2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol (CID 171255942) is 2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol.
What is the SMILES notation for 2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol?
The canonical SMILES for 2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol is N[C@H](c1cc(Cl)cc(F)c1O)C1CCCCC1.
What is the InChIKey of 2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol?
The InChIKey is ZCOHCHVZHLOAMC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17ClFNO/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h6-8,12,17H,1-5,16H2/t12-/m0/s1.
What are the key properties of 2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol?
2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol has a molecular weight of 257.74 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol is sourced from PubChem (CID 171255942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).