1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine

C12H13F6N — CID 79020904

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F6N/c1-2-10(19)5-7-3-8(11(13,14)15)6-9(4-7)12(16,17)18/h3-4,6,10H,2,5,19H2,1H3
InChIKeyYIPPJTARKRXWCE-UHFFFAOYSA-N
MW285.23 g/mol
LogP4.00
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine

1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine (PubChem CID 79020904) has the molecular formula C12H13F6N and a molecular weight of 285.23 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine
PubChem CID79020904
Molecular FormulaC12H13F6N
Molecular Weight285.23 g/mol
Exact Mass285.10
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F6N/c1-2-10(19)5-7-3-8(11(13,14)15)6-9(4-7)12(16,17)18/h3-4,6,10H,2,5,19H2,1H3
InChIKeyYIPPJTARKRXWCE-UHFFFAOYSA-N
XLogP4.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-amino-3-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol
CID 87789027
(1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine
CID 143923962
1-ethyl-3,5-bis(trifluoromethyl)benzene;methanamine
CID 142869600
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
CID 18543623
(2S)-1-(3,5-dimethylphenyl)butan-2-amine
CID 104932267
1-[3,5-bis(trifluoromethyl)phenyl]-4-[tert-butyl(dimethyl)silyl]oxybutan-2-amine
CID 123426645
3-[(2S)-2-aminopropyl]-5-(trifluoromethyl)phenol
CID 131614389
1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride
CID 170889521
1-[3-methoxy-5-(trifluoromethyl)phenyl]propan-2-amine
CID 117337696
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171198600
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171218118
1-(butan-2-yloxymethyl)-3,5-bis(trifluoromethyl)benzene
CID 138549851

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine (CID 79020904) is 1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine is CCC(N)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine?
The InChIKey is YIPPJTARKRXWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6N/c1-2-10(19)5-7-3-8(11(13,14)15)6-9(4-7)12(16,17)18/h3-4,6,10H,2,5,19H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine?
1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine has a molecular weight of 285.23 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine is sourced from PubChem (CID 79020904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).