2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride

C13H16ClF4NO — CID 171255758

IUPAC2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
SMILESCl.N[C@H](c1c(C(F)(F)F)ccc(F)c1O)C1CCCC1
InChIInChI=1S/C13H15F4NO.ClH/c14-9-6-5-8(13(15,16)17)10(12(9)19)11(18)7-3-1-2-4-7;/h5-7,11,19H,1-4,18H2;1H/t11-;/m0./s1
InChIKeyCNCWSBJTWAITSU-MERQFXBCSA-N
MW313.72 g/mol
LogP4.16
Rot. Bonds2

About 2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride

2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride (PubChem CID 171255758) has the molecular formula C13H16ClF4NO and a molecular weight of 313.72 g/mol. Its IUPAC name is 2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
PubChem CID171255758
Molecular FormulaC13H16ClF4NO
Molecular Weight313.72 g/mol
Exact Mass313.09
IUPAC Name2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
SMILESCl.N[C@H](c1c(C(F)(F)F)ccc(F)c1O)C1CCCC1
InChIInChI=1S/C13H15F4NO.ClH/c14-9-6-5-8(13(15,16)17)10(12(9)19)11(18)7-3-1-2-4-7;/h5-7,11,19H,1-4,18H2;1H/t11-;/m0./s1
InChIKeyCNCWSBJTWAITSU-MERQFXBCSA-N
XLogP4.16
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 54.16
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-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255701
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253038
(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopentylmethanamine;hydrochloride
CID 171209273
2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253546
2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259092
2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259080
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol
CID 171259053
(S)-cyclopentyl-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
CID 171222169
2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 66517829
(R)-cyclopentyl-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]methanamine
CID 171216145
cycloheptyl-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
CID 105027734
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259131

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride?
The IUPAC name of 2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride (CID 171255758) is 2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride is Cl.N[C@H](c1c(C(F)(F)F)ccc(F)c1O)C1CCCC1.
What is the InChIKey of 2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride?
The InChIKey is CNCWSBJTWAITSU-MERQFXBCSA-N. The full InChI is InChI=1S/C13H15F4NO.ClH/c14-9-6-5-8(13(15,16)17)10(12(9)19)11(18)7-3-1-2-4-7;/h5-7,11,19H,1-4,18H2;1H/t11-;/m0./s1.
What are the key properties of 2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride?
2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride has a molecular weight of 313.72 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride is sourced from PubChem (CID 171255758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).