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

C13H18F3N — CID 43177982

IUPAC3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESCC(C)C(C)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3N/c1-9(2)10(3)17-8-11-5-4-6-12(7-11)13(14,15)16/h4-7,9-10,17H,8H2,1-3H3
InChIKeyYTZQPZJPVYEFGK-UHFFFAOYSA-N
MW245.29 g/mol
LogP3.84
Rot. Bonds4

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

3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine (PubChem CID 43177982) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is 3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
PubChem CID43177982
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESCC(C)C(C)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3N/c1-9(2)10(3)17-8-11-5-4-6-12(7-11)13(14,15)16/h4-7,9-10,17H,8H2,1-3H3
InChIKeyYTZQPZJPVYEFGK-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 114009985
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144
N-[(3-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 43085072
1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 115626116
(2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methylbutan-2-amine
CID 68760009
2-[1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]phenol
CID 43192351
N-[[3-(trifluoromethyl)phenyl]methyl]hexan-3-amine
CID 62119825
(1S)-1-(2-chlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 28530583
1-N-ethyl-1-N-methyl-2-N-[[3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine
CID 103109740
N-[[3-(1,1-difluoroethyl)phenyl]methyl]propan-2-amine
CID 116992438
1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 27042254
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;molecular hydrogen
CID 145483676

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The IUPAC name of 3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine (CID 43177982) is 3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine.
What is the SMILES notation for 3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The canonical SMILES for 3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine is CC(C)C(C)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The InChIKey is YTZQPZJPVYEFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N/c1-9(2)10(3)17-8-11-5-4-6-12(7-11)13(14,15)16/h4-7,9-10,17H,8H2,1-3H3.
What are the key properties of 3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine?
3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine has a molecular weight of 245.29 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine is sourced from PubChem (CID 43177982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).