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

C13H18F3N — CID 79038802

IUPACN-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCCc1ccc(CNCCCC(F)(F)F)cc1
InChIInChI=1S/C13H18F3N/c1-2-11-4-6-12(7-5-11)10-17-9-3-8-13(14,15)16/h4-7,17H,2-3,8-10H2,1H3
InChIKeyYHHTXEILEWQWBL-UHFFFAOYSA-N
MW245.29 g/mol
LogP3.68
Rot. Bonds6

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

N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 79038802) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID79038802
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC NameN-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCCc1ccc(CNCCCC(F)(F)F)cc1
InChIInChI=1S/C13H18F3N/c1-2-11-4-6-12(7-5-11)10-17-9-3-8-13(14,15)16/h4-7,17H,2-3,8-10H2,1H3
InChIKeyYHHTXEILEWQWBL-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

N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 79039488
4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039248
N-[(4-butoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491421
N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113326356
N,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride
CID 14791320
N-[(4-ethylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17291031
N'-[(4-ethylphenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201878
3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine
CID 60663290
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
4,4,4-trifluoro-N-[(1-methylpyrrol-3-yl)methyl]butan-1-amine
CID 115516568
4,4,4-trifluoro-N-(furan-3-ylmethyl)butan-1-amine
CID 79038889
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 81003086

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine (CID 79038802) is N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine is CCc1ccc(CNCCCC(F)(F)F)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is YHHTXEILEWQWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N/c1-2-11-4-6-12(7-5-11)10-17-9-3-8-13(14,15)16/h4-7,17H,2-3,8-10H2,1H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[(4-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-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 79038802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).