2-[(R)-amino(cyclohexyl)methyl]-3,4,5-trifluorophenol;hydrochloride

C13H17ClF3NO — CID 171257718

IUPAC2-[(R)-amino(cyclohexyl)methyl]-3,4,5-trifluorophenol;hydrochloride
SMILESCl.N[C@@H](c1c(O)cc(F)c(F)c1F)C1CCCCC1
InChIInChI=1S/C13H16F3NO.ClH/c14-8-6-9(18)10(12(16)11(8)15)13(17)7-4-2-1-3-5-7;/h6-7,13,18H,1-5,17H2;1H/t13-;/m1./s1
InChIKeyFTYMAAJZXDBIEY-BTQNPOSSSA-N
MW295.73 g/mol
LogP3.81
Rot. Bonds2

About 2-[(R)-amino(cyclohexyl)methyl]-3,4,5-trifluorophenol;hydrochloride

2-[(R)-amino(cyclohexyl)methyl]-3,4,5-trifluorophenol;hydrochloride (PubChem CID 171257718) has the molecular formula C13H17ClF3NO and a molecular weight of 295.73 g/mol. Its IUPAC name is 2-[(R)-amino(cyclohexyl)methyl]-3,4,5-trifluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(R)-amino(cyclohexyl)methyl]-3,4,5-trifluorophenol;hydrochloride
PubChem CID171257718
Molecular FormulaC13H17ClF3NO
Molecular Weight295.73 g/mol
Exact Mass295.10
IUPAC Name2-[(R)-amino(cyclohexyl)methyl]-3,4,5-trifluorophenol;hydrochloride
SMILESCl.N[C@@H](c1c(O)cc(F)c(F)c1F)C1CCCCC1
InChIInChI=1S/C13H16F3NO.ClH/c14-8-6-9(18)10(12(16)11(8)15)13(17)7-4-2-1-3-5-7;/h6-7,13,18H,1-5,17H2;1H/t13-;/m1./s1
InChIKeyFTYMAAJZXDBIEY-BTQNPOSSSA-N
XLogP3.81
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(S)-cyclohexyl-(2,3,5,6-tetrafluorophenyl)methanamine
CID 171230086
2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol
CID 171217046
2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol
CID 171257846
(S)-cyclohexyl-(2,4,6-trifluorophenyl)methanamine
CID 28501633
(R)-(4-bromo-2,6-difluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171206717
(R)-cyclohexyl-(2,6-difluorophenyl)methanamine;hydrochloride
CID 171204110
2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253546
cycloheptyl-(2,6-difluorophenyl)methanamine
CID 65399556
4-[(R)-amino(cyclohexyl)methyl]-3,5-dimethylphenol;hydrochloride
CID 171198721
(S)-cyclohexyl-(2,3,5-trifluorophenyl)methanamine
CID 171224857
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253038
(S)-(4-chloro-2,6-difluorophenyl)-cyclopentylmethanamine
CID 131484031

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino(cyclohexyl)methyl]-3,4,5-trifluorophenol;hydrochloride?
The IUPAC name of 2-[(R)-amino(cyclohexyl)methyl]-3,4,5-trifluorophenol;hydrochloride (CID 171257718) is 2-[(R)-amino(cyclohexyl)methyl]-3,4,5-trifluorophenol;hydrochloride.
What is the SMILES notation for 2-[(R)-amino(cyclohexyl)methyl]-3,4,5-trifluorophenol;hydrochloride?
The canonical SMILES for 2-[(R)-amino(cyclohexyl)methyl]-3,4,5-trifluorophenol;hydrochloride is Cl.N[C@@H](c1c(O)cc(F)c(F)c1F)C1CCCCC1.
What is the InChIKey of 2-[(R)-amino(cyclohexyl)methyl]-3,4,5-trifluorophenol;hydrochloride?
The InChIKey is FTYMAAJZXDBIEY-BTQNPOSSSA-N. The full InChI is InChI=1S/C13H16F3NO.ClH/c14-8-6-9(18)10(12(16)11(8)15)13(17)7-4-2-1-3-5-7;/h6-7,13,18H,1-5,17H2;1H/t13-;/m1./s1.
What are the key properties of 2-[(R)-amino(cyclohexyl)methyl]-3,4,5-trifluorophenol;hydrochloride?
2-[(R)-amino(cyclohexyl)methyl]-3,4,5-trifluorophenol;hydrochloride has a molecular weight of 295.73 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino(cyclohexyl)methyl]-3,4,5-trifluorophenol;hydrochloride is sourced from PubChem (CID 171257718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).