4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine

C12H15F4N — CID 113356259

IUPAC4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine
SMILESCc1ccc(F)cc1CNCCCC(F)(F)F
InChIInChI=1S/C12H15F4N/c1-9-3-4-11(13)7-10(9)8-17-6-2-5-12(14,15)16/h3-4,7,17H,2,5-6,8H2,1H3
InChIKeyWBXPDPATBDYRJP-UHFFFAOYSA-N
MW249.25 g/mol
LogP3.57
Rot. Bonds5

About 4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine

4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine (PubChem CID 113356259) has the molecular formula C12H15F4N and a molecular weight of 249.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine
PubChem CID113356259
Molecular FormulaC12H15F4N
Molecular Weight249.25 g/mol
Exact Mass249.11
IUPAC Name4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine
SMILESCc1ccc(F)cc1CNCCCC(F)(F)F
InChIInChI=1S/C12H15F4N/c1-9-3-4-11(13)7-10(9)8-17-6-2-5-12(14,15)16/h3-4,7,17H,2,5-6,8H2,1H3
InChIKeyWBXPDPATBDYRJP-UHFFFAOYSA-N
XLogP3.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 63049129
4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
CID 79039995
3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile
CID 107168016
2,2-difluoro-3-[(5-fluoro-2-methylphenyl)methylamino]propan-1-ol
CID 104857334
3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 114480624
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 63049128
1-(5-fluoro-2-methylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 105371326
4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol
CID 113321749
2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenol
CID 115968066
N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113326356
N-[(5-fluoro-2-methylphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115968232

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine (CID 113356259) is 4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine is Cc1ccc(F)cc1CNCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine?
The InChIKey is WBXPDPATBDYRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4N/c1-9-3-4-11(13)7-10(9)8-17-6-2-5-12(14,15)16/h3-4,7,17H,2,5-6,8H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine?
4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine has a molecular weight of 249.25 g/mol, XLogP of 3.57, 5 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-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine is sourced from PubChem (CID 113356259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).