4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine

C12H13F6N — CID 103776427

IUPAC4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESCC(CC(F)(F)F)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F6N/c1-8(6-11(13,14)15)19-7-9-2-4-10(5-3-9)12(16,17)18/h2-5,8,19H,6-7H2,1H3
InChIKeySIGIALRKDNQHCN-UHFFFAOYSA-N
MW285.23 g/mol
LogP4.14
Rot. Bonds4

About 4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine

4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine (PubChem CID 103776427) has the molecular formula C12H13F6N and a molecular weight of 285.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
PubChem CID103776427
Molecular FormulaC12H13F6N
Molecular Weight285.23 g/mol
Exact Mass285.10
IUPAC Name4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESCC(CC(F)(F)F)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F6N/c1-8(6-11(13,14)15)19-7-9-2-4-10(5-3-9)12(16,17)18/h2-5,8,19H,6-7H2,1H3
InChIKeySIGIALRKDNQHCN-UHFFFAOYSA-N
XLogP4.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine (CID 103776427) is 4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine is CC(CC(F)(F)F)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The InChIKey is SIGIALRKDNQHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6N/c1-8(6-11(13,14)15)19-7-9-2-4-10(5-3-9)12(16,17)18/h2-5,8,19H,6-7H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine has a molecular weight of 285.23 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine is sourced from PubChem (CID 103776427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).