4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine

C13H17ClF3N — CID 66089921

IUPAC4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
SMILESCC(CCCl)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17ClF3N/c1-10(5-6-14)8-18-9-11-3-2-4-12(7-11)13(15,16)17/h2-4,7,10,18H,5-6,8-9H2,1H3
InChIKeyHWQOEPLMHICZJL-UHFFFAOYSA-N
MW279.73 g/mol
LogP4.06
Rot. Bonds6

About 4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine

4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine (PubChem CID 66089921) has the molecular formula C13H17ClF3N and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound Name4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
PubChem CID66089921
Molecular FormulaC13H17ClF3N
Molecular Weight279.73 g/mol
Exact Mass279.10
IUPAC Name4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
SMILESCC(CCCl)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17ClF3N/c1-10(5-6-14)8-18-9-11-3-2-4-12(7-11)13(15,16)17/h2-4,7,10,18H,5-6,8-9H2,1H3
InChIKeyHWQOEPLMHICZJL-UHFFFAOYSA-N
XLogP4.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile
CID 43242659
2-methyl-N-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 64665232
2,2-diethoxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 78910480
3-imidazol-1-yl-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 60595674
1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene
CID 64665255
(2S)-1-amino-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 70832697
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 107887465
3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 115711616
3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 43177982
(2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol
CID 123280578
(1S)-1-(2-chlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 28530583
1-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]ethanol
CID 134033677

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The IUPAC name of 4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine (CID 66089921) is 4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine.
What is the SMILES notation for 4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The canonical SMILES for 4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine is CC(CCCl)CNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The InChIKey is HWQOEPLMHICZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N/c1-10(5-6-14)8-18-9-11-3-2-4-12(7-11)13(15,16)17/h2-4,7,10,18H,5-6,8-9H2,1H3.
What are the key properties of 4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine?
4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine has a molecular weight of 279.73 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 66089921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).