N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]but-3-en-1-amine

C14H18F3N — CID 79590331

IUPACN-propan-2-yl-4-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESCC(C)NCCC=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C14H18F3N/c1-11(2)18-10-6-5-8-12-7-3-4-9-13(12)14(15,16)17/h3-5,7-9,11,18H,6,10H2,1-2H3
InChIKeyWFLAFCHFZXHCSC-UHFFFAOYSA-N
MW257.30 g/mol
LogP4.11
Rot. Bonds5

About N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]but-3-en-1-amine

N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]but-3-en-1-amine (PubChem CID 79590331) has the molecular formula C14H18F3N and a molecular weight of 257.30 g/mol. Its IUPAC name is N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-propan-2-yl-4-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
PubChem CID79590331
Molecular FormulaC14H18F3N
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC NameN-propan-2-yl-4-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESCC(C)NCCC=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C14H18F3N/c1-11(2)18-10-6-5-8-12-7-3-4-9-13(12)14(15,16)17/h3-5,7-9,11,18H,6,10H2,1-2H3
InChIKeyWFLAFCHFZXHCSC-UHFFFAOYSA-N
XLogP4.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 54.11
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-propyl-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 79347467
(E)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 54775943
(E)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-ol
CID 19876981
N-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170496226
4-(furan-2-yl)-N-propan-2-ylbut-3-en-1-amine
CID 79590846
3-methyl-N-propan-2-yl-3-[2-(trifluoromethyl)phenyl]butan-1-amine
CID 81022627
N-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pent-3-en-1-amine
CID 79590324
[(E)-4-[2-(trifluoromethyl)phenyl]but-3-enyl] formate
CID 173173566
1-[(Z)-prop-1-enyl]-2-(trifluoromethyl)benzene
CID 143260561
(E)-N-propan-2-yl-4-quinolin-5-ylbut-3-en-1-amine
CID 81221768
N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489174
4-(3,5-dimethylphenyl)-N-propan-2-ylbut-3-en-1-amine
CID 79591077

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]but-3-en-1-amine?
The IUPAC name of N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]but-3-en-1-amine (CID 79590331) is N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]but-3-en-1-amine.
What is the SMILES notation for N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]but-3-en-1-amine?
The canonical SMILES for N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]but-3-en-1-amine is CC(C)NCCC=Cc1ccccc1C(F)(F)F.
What is the InChIKey of N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]but-3-en-1-amine?
The InChIKey is WFLAFCHFZXHCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N/c1-11(2)18-10-6-5-8-12-7-3-4-9-13(12)14(15,16)17/h3-5,7-9,11,18H,6,10H2,1-2H3.
What are the key properties of N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]but-3-en-1-amine?
N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]but-3-en-1-amine has a molecular weight of 257.30 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 79590331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).