2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride

C14H21ClFNO — CID 171253546

IUPAC2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride
SMILESCc1ccc(F)c(O)c1[C@@H](N)C1CCCCC1.Cl
InChIInChI=1S/C14H20FNO.ClH/c1-9-7-8-11(15)14(17)12(9)13(16)10-5-3-2-4-6-10;/h7-8,10,13,17H,2-6,16H2,1H3;1H/t13-;/m0./s1
InChIKeySZRWCISZZSEHLK-ZOWNYOTGSA-N
MW273.78 g/mol
LogP3.84
Rot. Bonds2

About 2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride

2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride (PubChem CID 171253546) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is 2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride
PubChem CID171253546
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC Name2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride
SMILESCc1ccc(F)c(O)c1[C@@H](N)C1CCCCC1.Cl
InChIInChI=1S/C14H20FNO.ClH/c1-9-7-8-11(15)14(17)12(9)13(16)10-5-3-2-4-6-10;/h7-8,10,13,17H,2-6,16H2,1H3;1H/t13-;/m0./s1
InChIKeySZRWCISZZSEHLK-ZOWNYOTGSA-N
XLogP3.84
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.84
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(cyclobutyl)methyl]-3-fluoro-6-methylphenol
CID 131448433
2-[(R)-amino(cyclopropyl)methyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257306
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253038
6-[(S)-amino(cyclohexyl)methyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253430
2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171255758
2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253554
(R)-cyclopropyl-(2,6-difluoro-3-methylphenyl)methanamine
CID 55253707
(S)-cyclopropyl-(2,6-difluoro-3-methylphenyl)methanamine
CID 130707474
(R)-(2-chloro-6-fluoro-3-methylphenyl)-cyclopentylmethanamine
CID 171209698
(S)-(6-chloro-2-fluoro-3-methylphenyl)-cyclohexylmethanamine;hydrochloride
CID 171228747
(1R,2S)-2-amino-1-cyclohexyl-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171269778
4-[(R)-amino(cyclohexyl)methyl]-3,5-dimethylphenol;hydrochloride
CID 171198721

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride?
The IUPAC name of 2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride (CID 171253546) is 2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride is Cc1ccc(F)c(O)c1[C@@H](N)C1CCCCC1.Cl.
What is the InChIKey of 2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride?
The InChIKey is SZRWCISZZSEHLK-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H20FNO.ClH/c1-9-7-8-11(15)14(17)12(9)13(16)10-5-3-2-4-6-10;/h7-8,10,13,17H,2-6,16H2,1H3;1H/t13-;/m0./s1.
What are the key properties of 2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride?
2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride has a molecular weight of 273.78 g/mol, XLogP of 3.84, 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]-6-fluoro-3-methylphenol;hydrochloride is sourced from PubChem (CID 171253546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).