N-[(Z)-but-2-en-2-yl]-6-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

C13H18F3N — CID 167216752

IUPACN-[(Z)-but-2-en-2-yl]-6-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESC/C=C(/C)NC1C=CC(C(F)(F)F)=CC1CC
InChIInChI=1S/C13H18F3N/c1-4-9(3)17-12-7-6-11(13(14,15)16)8-10(12)5-2/h4,6-8,10,12,17H,5H2,1-3H3/b9-4-
InChIKeyPZEMXWHNQNDNLX-WTKPLQERSA-N
MW245.29 g/mol
LogP3.95
Rot. Bonds3

About N-[(Z)-but-2-en-2-yl]-6-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

N-[(Z)-but-2-en-2-yl]-6-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (PubChem CID 167216752) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is N-[(Z)-but-2-en-2-yl]-6-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound NameN-[(Z)-but-2-en-2-yl]-6-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
PubChem CID167216752
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC NameN-[(Z)-but-2-en-2-yl]-6-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESC/C=C(/C)NC1C=CC(C(F)(F)F)=CC1CC
InChIInChI=1S/C13H18F3N/c1-4-9(3)17-12-7-6-11(13(14,15)16)8-10(12)5-2/h4,6-8,10,12,17H,5H2,1-3H3/b9-4-
InChIKeyPZEMXWHNQNDNLX-WTKPLQERSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
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CID 88278299
(4R,6Z,8E)-6-ethyl-8-fluoro-4-methyl-N-[(4Z,6Z)-6-methyl-3-methylideneocta-4,6-dien-2-yl]undeca-1,6,8,10-tetraen-2-amine
CID 88997990
N-[(5Z,6E)-3-[(Z)-6-amino-7,7-difluorohept-5-en-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
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N-(2-ethylhexyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-but-2-en-2-yl]-6-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of N-[(Z)-but-2-en-2-yl]-6-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (CID 167216752) is N-[(Z)-but-2-en-2-yl]-6-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for N-[(Z)-but-2-en-2-yl]-6-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for N-[(Z)-but-2-en-2-yl]-6-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is C/C=C(/C)NC1C=CC(C(F)(F)F)=CC1CC.
What is the InChIKey of N-[(Z)-but-2-en-2-yl]-6-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is PZEMXWHNQNDNLX-WTKPLQERSA-N. The full InChI is InChI=1S/C13H18F3N/c1-4-9(3)17-12-7-6-11(13(14,15)16)8-10(12)5-2/h4,6-8,10,12,17H,5H2,1-3H3/b9-4-.
What are the key properties of N-[(Z)-but-2-en-2-yl]-6-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
N-[(Z)-but-2-en-2-yl]-6-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 245.29 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-but-2-en-2-yl]-6-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 167216752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).