N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine

C15H22F3N — CID 142550065

IUPACN-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine
SMILESC=CCN(CCCC)CC1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C15H22F3N/c1-3-5-11-19(10-4-2)12-13-6-8-14(9-7-13)15(16,17)18/h4,6,8H,2-3,5,7,9-12H2,1H3
InChIKeyMRSMLRSAZGJSBM-UHFFFAOYSA-N
MW273.34 g/mol
LogP4.48
Rot. Bonds7

About N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine

N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine (PubChem CID 142550065) has the molecular formula C15H22F3N and a molecular weight of 273.34 g/mol. Its IUPAC name is N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine
PubChem CID142550065
Molecular FormulaC15H22F3N
Molecular Weight273.34 g/mol
Exact Mass273.17
IUPAC NameN-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine
SMILESC=CCN(CCCC)CC1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C15H22F3N/c1-3-5-11-19(10-4-2)12-13-6-8-14(9-7-13)15(16,17)18/h4,6,8H,2-3,5,7,9-12H2,1H3
InChIKeyMRSMLRSAZGJSBM-UHFFFAOYSA-N
XLogP4.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1'-Dimethyl-1,1',2,2',3,3',6,6'-octahydro-4,4'-bipyridine
CID 171013
Ethyl viologen
CID 91704654
1-fluoro-N-(fluoromethyl)-N-hexylcyclohexa-2,4-dien-1-amine
CID 17948295
1-fluoro-N-hexyl-N-methylcyclohexa-2,4-dien-1-amine
CID 17948373
N-butyl-1-fluoro-N-hexylcyclohexa-2,4-dien-1-amine
CID 17948392
N-butyl-1-fluoro-N-(fluoromethyl)cyclohexa-2,4-dien-1-amine
CID 22638271
1-fluoro-N-hexyl-N-propylcyclohexa-2,4-dien-1-amine
CID 23123430
1-fluoro-N-hexyl-N-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 69896644
1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine
CID 87882851
1-fluoro-N-nonyl-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine
CID 87882976
1-fluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexa-2,4-dien-1-amine
CID 88042753
1-[(4E,6Z,8E)-6-methyl-8-(trifluoromethyl)deca-4,6,8-trienyl]piperidine
CID 89355344

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine?
The IUPAC name of N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine (CID 142550065) is N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine.
What is the SMILES notation for N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine?
The canonical SMILES for N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine is C=CCN(CCCC)CC1=CC=C(C(F)(F)F)CC1.
What is the InChIKey of N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine?
The InChIKey is MRSMLRSAZGJSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N/c1-3-5-11-19(10-4-2)12-13-6-8-14(9-7-13)15(16,17)18/h4,6,8H,2-3,5,7,9-12H2,1H3.
What are the key properties of N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine?
N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine has a molecular weight of 273.34 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine is sourced from PubChem (CID 142550065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).