2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol

C10H11F4NO — CID 131292479

IUPAC2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol
SMILESCC[C@H](N)c1c(C(F)(F)F)ccc(F)c1O
InChIInChI=1S/C10H11F4NO/c1-2-7(15)8-5(10(12,13)14)3-4-6(11)9(8)16/h3-4,7,16H,2,15H2,1H3/t7-/m0/s1
InChIKeyFCERQOZQJWALOD-ZETCQYMHSA-N
MW237.20 g/mol
LogP2.96
Rot. Bonds2

About 2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol

2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol (PubChem CID 131292479) has the molecular formula C10H11F4NO and a molecular weight of 237.20 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol
PubChem CID131292479
Molecular FormulaC10H11F4NO
Molecular Weight237.20 g/mol
Exact Mass237.08
IUPAC Name2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol
SMILESCC[C@H](N)c1c(C(F)(F)F)ccc(F)c1O
InChIInChI=1S/C10H11F4NO/c1-2-7(15)8-5(10(12,13)14)3-4-6(11)9(8)16/h3-4,7,16H,2,15H2,1H3/t7-/m0/s1
InChIKeyFCERQOZQJWALOD-ZETCQYMHSA-N
XLogP2.96
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 52.96
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-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259092
2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 66517829
2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259080
2-[(1S)-1-aminopropyl]-3,6-difluorophenol
CID 131195771
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259131
methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171255740
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 171259118
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171227313
ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
CID 171255743
2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171255758
6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride
CID 171299477
2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol
CID 66515318

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol?
The IUPAC name of 2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol (CID 131292479) is 2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol is CC[C@H](N)c1c(C(F)(F)F)ccc(F)c1O.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol?
The InChIKey is FCERQOZQJWALOD-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11F4NO/c1-2-7(15)8-5(10(12,13)14)3-4-6(11)9(8)16/h3-4,7,16H,2,15H2,1H3/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol?
2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol has a molecular weight of 237.20 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol is sourced from PubChem (CID 131292479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).