4,4,4-trifluoro-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine

C12H13F6N — CID 103311693

IUPAC4,4,4-trifluoro-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine
SMILESCc1cccc(CC(N)C(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H13F6N/c1-7-3-2-4-8(5-7)6-9(19)10(11(13,14)15)12(16,17)18/h2-5,9-10H,6,19H2,1H3
InChIKeyMDSGKOSTTAEPLN-UHFFFAOYSA-N
MW285.23 g/mol
LogP3.61
Rot. Bonds3

About 4,4,4-trifluoro-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine

4,4,4-trifluoro-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine (PubChem CID 103311693) has the molecular formula C12H13F6N and a molecular weight of 285.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine
PubChem CID103311693
Molecular FormulaC12H13F6N
Molecular Weight285.23 g/mol
Exact Mass285.10
IUPAC Name4,4,4-trifluoro-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine
SMILESCc1cccc(CC(N)C(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H13F6N/c1-7-3-2-4-8(5-7)6-9(19)10(11(13,14)15)12(16,17)18/h2-5,9-10H,6,19H2,1H3
InChIKeyMDSGKOSTTAEPLN-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,1-difluoro-3-(3-methylphenyl)propan-2-amine
CID 84660101
4,4,4-trifluoro-N-methyl-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine
CID 103311694
[1,1,1-trifluoro-3-(3-methylphenyl)propan-2-yl]hydrazine
CID 105215650
6,6,6-trifluoro-1-(3-methylphenyl)hexan-2-amine
CID 113326992
3-methyl-1-(3-methylphenyl)pentan-2-amine
CID 62388327
2-amino-3-(3-methylphenyl)propanal
CID 82415099
1,4-bis(3-methylphenyl)butan-2-amine
CID 62390102
3-methoxy-1-(3-methylphenyl)pentan-2-amine
CID 116715238
4,4,4-trifluoro-3-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)butan-2-amine
CID 103311794
3,3,3-trifluoro-1-(3-methylphenyl)-2-(trifluoromethyl)propan-1-amine
CID 103311689
4-methyl-1-(3-methylphenyl)pentan-2-amine
CID 59323309
3-ethoxy-1-(3-methylphenyl)pentan-2-amine
CID 116716414

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine (CID 103311693) is 4,4,4-trifluoro-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine is Cc1cccc(CC(N)C(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 4,4,4-trifluoro-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine?
The InChIKey is MDSGKOSTTAEPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6N/c1-7-3-2-4-8(5-7)6-9(19)10(11(13,14)15)12(16,17)18/h2-5,9-10H,6,19H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine?
4,4,4-trifluoro-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine has a molecular weight of 285.23 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(3-methylphenyl)-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103311693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).