N-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine

C14H20F3N — CID 81019957

IUPACN-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine
SMILESCCNCCC(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H20F3N/c1-3-18-8-7-11(2)9-12-5-4-6-13(10-12)14(15,16)17/h4-6,10-11,18H,3,7-9H2,1-2H3
InChIKeyNRTHVDBBJZCOHF-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.88
Rot. Bonds6

About N-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine

N-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine (PubChem CID 81019957) has the molecular formula C14H20F3N and a molecular weight of 259.31 g/mol. Its IUPAC name is N-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine
PubChem CID81019957
Molecular FormulaC14H20F3N
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC NameN-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine
SMILESCCNCCC(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H20F3N/c1-3-18-8-7-11(2)9-12-5-4-6-13(10-12)14(15,16)17/h4-6,10-11,18H,3,7-9H2,1-2H3
InChIKeyNRTHVDBBJZCOHF-UHFFFAOYSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.88
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-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 55083297
N-ethyl-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 83139698
N-ethyl-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 62600569
1-(2-bromopropyl)-3-(trifluoromethyl)benzene
CID 14025642
[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium
CID 38988975
1-(2-iodopropyl)-3-(trifluoromethyl)benzene
CID 135032501
N-propyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 60996965
3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 115711616
2,3-dimethyl-N-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 81011675
3-methyl-1-[3-(trifluoromethyl)phenyl]hexan-2-ol
CID 65149566
N-ethyl-1-propan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 65131790
N-[2-(ethylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119508394

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine?
The IUPAC name of N-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine (CID 81019957) is N-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine.
What is the SMILES notation for N-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine?
The canonical SMILES for N-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine is CCNCCC(C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine?
The InChIKey is NRTHVDBBJZCOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N/c1-3-18-8-7-11(2)9-12-5-4-6-13(10-12)14(15,16)17/h4-6,10-11,18H,3,7-9H2,1-2H3.
What are the key properties of N-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine?
N-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine has a molecular weight of 259.31 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine is sourced from PubChem (CID 81019957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).