1-(benzylamino)-2,2,2-trifluoroethanol

C9H10F3NO — CID 130006436

IUPAC1-(benzylamino)-2,2,2-trifluoroethanol
SMILESOC(NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H10F3NO/c10-9(11,12)8(14)13-6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2
InChIKeyXLEPRYWIXJFOHW-UHFFFAOYSA-N
MW205.18 g/mol
LogP1.66
Rot. Bonds3

About 1-(benzylamino)-2,2,2-trifluoroethanol

1-(benzylamino)-2,2,2-trifluoroethanol (PubChem CID 130006436) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is 1-(benzylamino)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(benzylamino)-2,2,2-trifluoroethanol
PubChem CID130006436
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name1-(benzylamino)-2,2,2-trifluoroethanol
SMILESOC(NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H10F3NO/c10-9(11,12)8(14)13-6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2
InChIKeyXLEPRYWIXJFOHW-UHFFFAOYSA-N
XLogP1.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Benzylethanolamine
CID 4348
2-((1-Phenylethyl)amino)ethan-1-ol
CID 14909
Benzenemethanamine, N-methyl-4-(trifluoromethyl)-
CID 485420
N-Phenethylethanolamine
CID 17826
N-Benzyl-N-methylethanolamine
CID 66876
N-(2-hydroxyethyl)benzenecarbothioamide
CID 2731056
((2,6-Difluorophenyl)methyl)(methyl)amine
CID 16790114
Benzenemethanamine, N-ethyl-4-(trifluoromethyl)-
CID 485421
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

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(benzylamino)-2,2,2-trifluoroethanol (CID 130006436) is 1-(benzylamino)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(benzylamino)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(benzylamino)-2,2,2-trifluoroethanol is OC(NCc1ccccc1)C(F)(F)F.
What is the InChIKey of 1-(benzylamino)-2,2,2-trifluoroethanol?
The InChIKey is XLEPRYWIXJFOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO/c10-9(11,12)8(14)13-6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2.
What are the key properties of 1-(benzylamino)-2,2,2-trifluoroethanol?
1-(benzylamino)-2,2,2-trifluoroethanol has a molecular weight of 205.18 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-2,2,2-trifluoroethanol is sourced from PubChem (CID 130006436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).