(E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine

C13H16F3NO — CID 113236609

IUPAC(E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO/c1-2-3-4-9-17-10-11-5-7-12(8-6-11)18-13(14,15)16/h2-3,5-8,17H,4,9-10H2,1H3/b3-2+
InChIKeyOCKQKEHOGATMEI-NSCUHMNNSA-N
MW259.27 g/mol
LogP3.64
Rot. Bonds6

About (E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine

(E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine (PubChem CID 113236609) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is (E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine
PubChem CID113236609
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name(E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO/c1-2-3-4-9-17-10-11-5-7-12(8-6-11)18-13(14,15)16/h2-3,5-8,17H,4,9-10H2,1H3/b3-2+
InChIKeyOCKQKEHOGATMEI-NSCUHMNNSA-N
XLogP3.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(4-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629053
N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 28586305
(E)-N-[(4-ethoxyphenyl)methyl]pent-3-en-1-amine
CID 115629115
1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115629281
4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 43473381
N,N-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 60926600
3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 115575536
N,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline
CID 115629178
N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine
CID 158554259
6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine
CID 107844502
N-propyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 61059305
N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine
CID 103701703

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine?
The IUPAC name of (E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine (CID 113236609) is (E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine.
What is the SMILES notation for (E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine?
The canonical SMILES for (E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine is C/C=C/CCNCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine?
The InChIKey is OCKQKEHOGATMEI-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-2-3-4-9-17-10-11-5-7-12(8-6-11)18-13(14,15)16/h2-3,5-8,17H,4,9-10H2,1H3/b3-2+.
What are the key properties of (E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine?
(E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine has a molecular weight of 259.27 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine is sourced from PubChem (CID 113236609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).