3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol

C13H17ClF3NO — CID 111448608

IUPAC3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)NCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H17ClF3NO/c1-8(7-19)9(2)18-6-10-3-4-12(14)11(5-10)13(15,16)17/h3-5,8-9,18-19H,6-7H2,1-2H3
InChIKeyOUDULSVLGRODIA-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.47
Rot. Bonds5

About 3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol

3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol (PubChem CID 111448608) has the molecular formula C13H17ClF3NO and a molecular weight of 295.73 g/mol. Its IUPAC name is 3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol
PubChem CID111448608
Molecular FormulaC13H17ClF3NO
Molecular Weight295.73 g/mol
Exact Mass295.10
IUPAC Name3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)NCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H17ClF3NO/c1-8(7-19)9(2)18-6-10-3-4-12(14)11(5-10)13(15,16)17/h3-5,8-9,18-19H,6-7H2,1-2H3
InChIKeyOUDULSVLGRODIA-UHFFFAOYSA-N
XLogP3.47
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 109482052
[4-chloro-3-(trifluoromethyl)phenyl]methanol
CID 2778111
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]propan-2-amine;pyridine-4-carboxylic acid
CID 159024046
2-amino-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxypropanamide
CID 70925766
3-[(3-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 111448702
3-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448490
3-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-1-ol
CID 115732589
2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol
CID 111448482
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea
CID 147285009
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine
CID 62538419
1-chloro-4-(iodomethyl)-2-(trifluoromethyl)benzene
CID 89363824
1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 111437022

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol?
The IUPAC name of 3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol (CID 111448608) is 3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol.
What is the SMILES notation for 3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol?
The canonical SMILES for 3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol is CC(CO)C(C)NCc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol?
The InChIKey is OUDULSVLGRODIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO/c1-8(7-19)9(2)18-6-10-3-4-12(14)11(5-10)13(15,16)17/h3-5,8-9,18-19H,6-7H2,1-2H3.
What are the key properties of 3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol?
3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol has a molecular weight of 295.73 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol is sourced from PubChem (CID 111448608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).