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'}

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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).