(2S)-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol

C10H12F3NO — CID 94999639

IUPAC(2S)-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol
SMILESC[C@@H](CO)NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H12F3NO/c1-6(5-15)14-4-7-2-8(11)10(13)9(12)3-7/h2-3,6,14-15H,4-5H2,1H3/t6-/m0/s1
InChIKeyBWGWCPYEYFWPRX-LURJTMIESA-N
MW219.21 g/mol
LogP1.57
Rot. Bonds4

About (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol

(2S)-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol (PubChem CID 94999639) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol
PubChem CID94999639
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name(2S)-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol
SMILESC[C@@H](CO)NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H12F3NO/c1-6(5-15)14-4-7-2-8(11)10(13)9(12)3-7/h2-3,6,14-15H,4-5H2,1H3/t6-/m0/s1
InChIKeyBWGWCPYEYFWPRX-LURJTMIESA-N
XLogP1.57
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Benzylethanolamine
CID 4348
2-((1-Phenylethyl)amino)ethan-1-ol
CID 14909
Benzenemethanamine, 3-fluoro-N-(1-methylethyl)-
CID 457579
Benzyl(2-methoxyethyl)amine
CID 2396989
3-(Benzylamino)-1,1,1-trifluoropropan-2-ol
CID 3787794
2-(Benzylamino)propan-1-ol
CID 138873
(R)-2-(benzylamino)butan-1-ol
CID 927306
1,1,1-Trifluoro-3-[[[2-(trifluoromethyl)phenyl]methyl]amino]-2-propanol
CID 2783073
2-[(2-Fluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 783973
2-((1-Methyl-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethanol
CID 35748
Ethanol, 2-(alpha-methylphenethyl)amino-
CID 45446
3-(Benzylamino)propanol
CID 78448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol?
The IUPAC name of (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol (CID 94999639) is (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol.
What is the SMILES notation for (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol?
The canonical SMILES for (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol is C[C@@H](CO)NCc1cc(F)c(F)c(F)c1.
What is the InChIKey of (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol?
The InChIKey is BWGWCPYEYFWPRX-LURJTMIESA-N. The full InChI is InChI=1S/C10H12F3NO/c1-6(5-15)14-4-7-2-8(11)10(13)9(12)3-7/h2-3,6,14-15H,4-5H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol?
(2S)-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol has a molecular weight of 219.21 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol is sourced from PubChem (CID 94999639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).