3-[(2-chloro-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol

C12H14ClF4NO — CID 111022286

IUPAC3-[(2-chloro-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
SMILESOCCCN(Cc1ccc(F)cc1Cl)CC(F)(F)F
InChIInChI=1S/C12H14ClF4NO/c13-11-6-10(14)3-2-9(11)7-18(4-1-5-19)8-12(15,16)17/h2-3,6,19H,1,4-5,7-8H2
InChIKeyPNWYIMMFQBMTEE-UHFFFAOYSA-N
MW299.69 g/mol
LogP3.23
Rot. Bonds6

About 3-[(2-chloro-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol

3-[(2-chloro-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol (PubChem CID 111022286) has the molecular formula C12H14ClF4NO and a molecular weight of 299.69 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
PubChem CID111022286
Molecular FormulaC12H14ClF4NO
Molecular Weight299.69 g/mol
Exact Mass299.07
IUPAC Name3-[(2-chloro-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
SMILESOCCCN(Cc1ccc(F)cc1Cl)CC(F)(F)F
InChIInChI=1S/C12H14ClF4NO/c13-11-6-10(14)3-2-9(11)7-18(4-1-5-19)8-12(15,16)17/h2-3,6,19H,1,4-5,7-8H2
InChIKeyPNWYIMMFQBMTEE-UHFFFAOYSA-N
XLogP3.23
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.69
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol
CID 115666385
2-[(2-chloro-4-methylphenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107485767
2-[(2,5-difluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 103864964
3-[(6-fluoro-1,3-benzoxazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 71920619
2-[(3-chloro-2-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 102848141
3-[(2-chloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 111109913
5-fluoro-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
CID 107480310
1-[5-fluoro-2-hydroxy-3-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone
CID 111672685
2-[(2-chloro-4-fluorophenyl)methyl-cyclohexylamino]ethanol
CID 60694126
N-(2-bromoethyl)-N-[(4-chloro-2-fluorophenyl)methyl]-2,2,2-trifluoroethanamine
CID 107488518
1-(2-chloro-4-fluorophenyl)-5-hydroxypentan-2-one
CID 106677431
3-[[4-(aminomethyl)-2-chlorophenyl]methyl-ethylamino]propan-1-ol
CID 102663095

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol (CID 111022286) is 3-[(2-chloro-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol is OCCCN(Cc1ccc(F)cc1Cl)CC(F)(F)F.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The InChIKey is PNWYIMMFQBMTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF4NO/c13-11-6-10(14)3-2-9(11)7-18(4-1-5-19)8-12(15,16)17/h2-3,6,19H,1,4-5,7-8H2.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
3-[(2-chloro-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol has a molecular weight of 299.69 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol is sourced from PubChem (CID 111022286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).