N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine

C13H18F3N — CID 113326356

IUPACN-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCCc1ccccc1CNCCCC(F)(F)F
InChIInChI=1S/C13H18F3N/c1-2-11-6-3-4-7-12(11)10-17-9-5-8-13(14,15)16/h3-4,6-7,17H,2,5,8-10H2,1H3
InChIKeyMZAPNFULCUAUMA-UHFFFAOYSA-N
MW245.29 g/mol
LogP3.68
Rot. Bonds6

About N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine

N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 113326356) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID113326356
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC NameN-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCCc1ccccc1CNCCCC(F)(F)F
InChIInChI=1S/C13H18F3N/c1-2-11-6-3-4-7-12(11)10-17-9-5-8-13(14,15)16/h3-4,6-7,17H,2,5,8-10H2,1H3
InChIKeyMZAPNFULCUAUMA-UHFFFAOYSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 53.68
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

methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate
CID 115518116
N-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetamide
CID 115474667
N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 116615591
2-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491381
N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038802
4-[(2-ethylphenyl)methylamino]butan-1-ol
CID 64680949
2-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327123
5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine
CID 115491458
N-[(2-ethylphenyl)methyl]-5-methylhexan-1-amine
CID 113287301
4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
CID 79039995
3-cyclopentyl-N-[(2-ethylphenyl)methyl]propan-1-amine
CID 114136754
N-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113327289

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine (CID 113326356) is N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine is CCc1ccccc1CNCCCC(F)(F)F.
What is the InChIKey of N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is MZAPNFULCUAUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N/c1-2-11-6-3-4-7-12(11)10-17-9-5-8-13(14,15)16/h3-4,6-7,17H,2,5,8-10H2,1H3.
What are the key properties of N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 245.29 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 113326356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).