N-methyl-3-[(3Z)-3-(3-methylbut-2-enylidene)-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutan-1-amine

C16H21F3N2 — CID 139425818

IUPACN-methyl-3-[(3Z)-3-(3-methylbut-2-enylidene)-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutan-1-amine
SMILESC=c1/c(=C\C=C(C)C)c(C(F)(F)F)cn1C1CC(NC)C1
InChIInChI=1S/C16H21F3N2/c1-10(2)5-6-14-11(3)21(9-15(14)16(17,18)19)13-7-12(8-13)20-4/h5-6,9,12-13,20H,3,7-8H2,1-2,4H3/b14-6+
InChIKeyRNBGBSTWBWUDCC-MKMNVTDBSA-N
MW298.35 g/mol
LogP2.59
Rot. Bonds3

About N-methyl-3-[(3Z)-3-(3-methylbut-2-enylidene)-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutan-1-amine

N-methyl-3-[(3Z)-3-(3-methylbut-2-enylidene)-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutan-1-amine (PubChem CID 139425818) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is N-methyl-3-[(3Z)-3-(3-methylbut-2-enylidene)-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[(3Z)-3-(3-methylbut-2-enylidene)-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutan-1-amine
PubChem CID139425818
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC NameN-methyl-3-[(3Z)-3-(3-methylbut-2-enylidene)-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutan-1-amine
SMILESC=c1/c(=C\C=C(C)C)c(C(F)(F)F)cn1C1CC(NC)C1
InChIInChI=1S/C16H21F3N2/c1-10(2)5-6-14-11(3)21(9-15(14)16(17,18)19)13-7-12(8-13)20-4/h5-6,9,12-13,20H,3,7-8H2,1-2,4H3/b14-6+
InChIKeyRNBGBSTWBWUDCC-MKMNVTDBSA-N
XLogP2.59
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-ethyl-3-methyl-2-methylidene-1-pyridinyl)-2,5-dimethyl-N-(2,2,2-trifluoroethyl)hex-4-en-2-amine
CID 129083846
1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine
CID 134189210
(E)-1-N-ethenyl-2-N-hexa-1,5-dien-2-yl-1-N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]prop-1-ene-1,2-diamine
CID 134525402
(1E,3E,5E)-8-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-1-N,2,3,6-tetramethylnona-1,3,5,8-tetraene-1,8-diamine
CID 137465227
1,2-Dimethyl-3-(2-methylprop-1-enyl)-9-(trifluoromethyl)-2,6-dihydropyrrolo[3,2-f]quinoline
CID 141151053
(1E,3E,7E,8E)-7-ethylidene-1-N-methyl-2-propyl-9-N-(2,2,2-trifluoroethyl)deca-1,3,8-triene-1,6,9-triamine
CID 146292251
(3E)-2-N-[(2E,4E)-5-(3,5-diaminocyclopenten-1-yl)-5-fluoropenta-2,4-dien-2-yl]-5,5-difluoro-3-(methylaminomethylidene)pent-1-ene-2,4-diamine
CID 146397201
(1E,3Z)-3-N-(3-aminopropyl)-6-methyl-2-(trifluoromethyl)octa-1,3,7-triene-1,3,7-triamine
CID 155306417
(2E,5E)-3-N-cyclobutyl-6-N-ethenyl-5-(trifluoromethyl)hexa-2,5-diene-1,3,6-triamine
CID 166865534
1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine
CID 143280175
(4Z)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3-methylidene-4-propylidene-1-N-(2,2,2-trifluoroethyl)cyclobutene-1,2-diamine
CID 143280443
3-[1-(3-ethenyl-4-ethyl-5-methylidene-2H-pyrrol-1-yl)ethyl]-5-methyl-1,2-dihydropyridine
CID 130389863

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(3Z)-3-(3-methylbut-2-enylidene)-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutan-1-amine?
The IUPAC name of N-methyl-3-[(3Z)-3-(3-methylbut-2-enylidene)-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutan-1-amine (CID 139425818) is N-methyl-3-[(3Z)-3-(3-methylbut-2-enylidene)-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutan-1-amine.
What is the SMILES notation for N-methyl-3-[(3Z)-3-(3-methylbut-2-enylidene)-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutan-1-amine?
The canonical SMILES for N-methyl-3-[(3Z)-3-(3-methylbut-2-enylidene)-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutan-1-amine is C=c1/c(=C\C=C(C)C)c(C(F)(F)F)cn1C1CC(NC)C1.
What is the InChIKey of N-methyl-3-[(3Z)-3-(3-methylbut-2-enylidene)-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutan-1-amine?
The InChIKey is RNBGBSTWBWUDCC-MKMNVTDBSA-N. The full InChI is InChI=1S/C16H21F3N2/c1-10(2)5-6-14-11(3)21(9-15(14)16(17,18)19)13-7-12(8-13)20-4/h5-6,9,12-13,20H,3,7-8H2,1-2,4H3/b14-6+.
What are the key properties of N-methyl-3-[(3Z)-3-(3-methylbut-2-enylidene)-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutan-1-amine?
N-methyl-3-[(3Z)-3-(3-methylbut-2-enylidene)-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutan-1-amine has a molecular weight of 298.35 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(3Z)-3-(3-methylbut-2-enylidene)-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutan-1-amine is sourced from PubChem (CID 139425818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).