1-[(5Z,6Z)-5-ethylidene-4-fluoro-6-(3-methylbut-2-enylidene)cyclohexa-1,3-dien-1-yl]-N-methylethenamine

C16H20FN — CID 89179384

IUPAC1-[(5Z,6Z)-5-ethylidene-4-fluoro-6-(3-methylbut-2-enylidene)cyclohexa-1,3-dien-1-yl]-N-methylethenamine
SMILESC=C(NC)c1ccc(F)c(=C\C)/c1=C\C=C(C)C
InChIInChI=1S/C16H20FN/c1-6-13-15(8-7-11(2)3)14(12(4)18-5)9-10-16(13)17/h6-10,18H,4H2,1-3,5H3/b13-6-,15-8+
InChIKeyHPOFACWHUITCHS-QDOYKEIESA-N
MW245.34 g/mol
LogP2.56
Rot. Bonds3

About 1-[(5Z,6Z)-5-ethylidene-4-fluoro-6-(3-methylbut-2-enylidene)cyclohexa-1,3-dien-1-yl]-N-methylethenamine

1-[(5Z,6Z)-5-ethylidene-4-fluoro-6-(3-methylbut-2-enylidene)cyclohexa-1,3-dien-1-yl]-N-methylethenamine (PubChem CID 89179384) has the molecular formula C16H20FN and a molecular weight of 245.34 g/mol. Its IUPAC name is 1-[(5Z,6Z)-5-ethylidene-4-fluoro-6-(3-methylbut-2-enylidene)cyclohexa-1,3-dien-1-yl]-N-methylethenamine.

Molecular Properties

Compound Name1-[(5Z,6Z)-5-ethylidene-4-fluoro-6-(3-methylbut-2-enylidene)cyclohexa-1,3-dien-1-yl]-N-methylethenamine
PubChem CID89179384
Molecular FormulaC16H20FN
Molecular Weight245.34 g/mol
Exact Mass245.16
IUPAC Name1-[(5Z,6Z)-5-ethylidene-4-fluoro-6-(3-methylbut-2-enylidene)cyclohexa-1,3-dien-1-yl]-N-methylethenamine
SMILESC=C(NC)c1ccc(F)c(=C\C)/c1=C\C=C(C)C
InChIInChI=1S/C16H20FN/c1-6-13-15(8-7-11(2)3)14(12(4)18-5)9-10-16(13)17/h6-10,18H,4H2,1-3,5H3/b13-6-,15-8+
InChIKeyHPOFACWHUITCHS-QDOYKEIESA-N
XLogP2.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3E,6Z)-3-ethylidene-4-methylidene-5-propan-2-ylidene-N-(2,2,2-trifluoroethyl)nona-1,6,8-trien-2-amine
CID 88278299
1-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylmethanamine
CID 89097623
5-fluoro-N,4-dimethylcyclohexa-1,3-dien-1-amine
CID 89209299
(3E,5Z,7Z)-3-ethylidene-N-(2-fluoroethyl)-5,7-dimethyl-4-methylidenenona-1,5,7-trien-2-amine
CID 130349581
(4E)-4-fluoro-N-methyl-3-propan-2-ylidenehexa-1,4-dien-2-amine
CID 134254189
(4E,6Z)-4-fluoro-N-hept-1-en-2-yl-7-methyl-3-methylidenenona-1,4,6-trien-2-amine
CID 134297747
(3E)-6-fluoro-N,3-dimethylhexa-1,3-dien-2-amine
CID 134405604
(Z)-3-(2-fluoro-6-methyl-1,2-dihydropyridin-5-yl)pent-3-en-1-amine
CID 134604072
(3Z)-N-ethyl-2-[[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]penta-1,3-dien-3-amine
CID 135269232
4-fluoro-N,2-dimethylcyclohexa-1,3-dien-1-amine
CID 144692134
ethane;N-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 144864983
ethane;N-methyl-7-methylidene-4-(trifluoromethyl)cyclohepta-1,3-dien-1-amine
CID 145221446

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z,6Z)-5-ethylidene-4-fluoro-6-(3-methylbut-2-enylidene)cyclohexa-1,3-dien-1-yl]-N-methylethenamine?
The IUPAC name of 1-[(5Z,6Z)-5-ethylidene-4-fluoro-6-(3-methylbut-2-enylidene)cyclohexa-1,3-dien-1-yl]-N-methylethenamine (CID 89179384) is 1-[(5Z,6Z)-5-ethylidene-4-fluoro-6-(3-methylbut-2-enylidene)cyclohexa-1,3-dien-1-yl]-N-methylethenamine.
What is the SMILES notation for 1-[(5Z,6Z)-5-ethylidene-4-fluoro-6-(3-methylbut-2-enylidene)cyclohexa-1,3-dien-1-yl]-N-methylethenamine?
The canonical SMILES for 1-[(5Z,6Z)-5-ethylidene-4-fluoro-6-(3-methylbut-2-enylidene)cyclohexa-1,3-dien-1-yl]-N-methylethenamine is C=C(NC)c1ccc(F)c(=C\C)/c1=C\C=C(C)C.
What is the InChIKey of 1-[(5Z,6Z)-5-ethylidene-4-fluoro-6-(3-methylbut-2-enylidene)cyclohexa-1,3-dien-1-yl]-N-methylethenamine?
The InChIKey is HPOFACWHUITCHS-QDOYKEIESA-N. The full InChI is InChI=1S/C16H20FN/c1-6-13-15(8-7-11(2)3)14(12(4)18-5)9-10-16(13)17/h6-10,18H,4H2,1-3,5H3/b13-6-,15-8+.
What are the key properties of 1-[(5Z,6Z)-5-ethylidene-4-fluoro-6-(3-methylbut-2-enylidene)cyclohexa-1,3-dien-1-yl]-N-methylethenamine?
1-[(5Z,6Z)-5-ethylidene-4-fluoro-6-(3-methylbut-2-enylidene)cyclohexa-1,3-dien-1-yl]-N-methylethenamine has a molecular weight of 245.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z,6Z)-5-ethylidene-4-fluoro-6-(3-methylbut-2-enylidene)cyclohexa-1,3-dien-1-yl]-N-methylethenamine is sourced from PubChem (CID 89179384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).