N-ethenyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

C16H24F3N3 — CID 130182728

IUPACN-ethenyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESC=CNC1C=C(C(F)(F)F)C(CN2CCCN(C)CC2)=CC1
InChIInChI=1S/C16H24F3N3/c1-3-20-14-6-5-13(15(11-14)16(17,18)19)12-22-8-4-7-21(2)9-10-22/h3,5,11,14,20H,1,4,6-10,12H2,2H3
InChIKeyNWJFJTVOSDGCMK-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.54
Rot. Bonds4

About N-ethenyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

N-ethenyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (PubChem CID 130182728) has the molecular formula C16H24F3N3 and a molecular weight of 315.38 g/mol. Its IUPAC name is N-ethenyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound NameN-ethenyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
PubChem CID130182728
Molecular FormulaC16H24F3N3
Molecular Weight315.38 g/mol
Exact Mass315.19
IUPAC NameN-ethenyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESC=CNC1C=C(C(F)(F)F)C(CN2CCCN(C)CC2)=CC1
InChIInChI=1S/C16H24F3N3/c1-3-20-14-6-5-13(15(11-14)16(17,18)19)12-22-8-4-7-21(2)9-10-22/h3,5,11,14,20H,1,4,6-10,12H2,2H3
InChIKeyNWJFJTVOSDGCMK-UHFFFAOYSA-N
XLogP2.54
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
10-Methyl-4-(trifluoromethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene
CID 134279513
4-(Difluoromethyl)-10-methyl-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene
CID 134279538
(4Z)-5-(4-ethenyl-3-methyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)hexa-1,4-dien-2-amine
CID 155001823
(4Z)-5-[(5S)-3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidene-N-(1,1,1-trifluoropentan-2-yl)penta-1,4-dien-2-amine
CID 155002007
(4Z)-5-(3,4-dimethyl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl)-3-methylidene-N-(2,2,2-trifluoroethyl)penta-1,4-dien-2-amine
CID 155002075
10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium
CID 163435416
N-[1-[2-(aminomethyl)-1-methyl-2H-pyridin-4-yl]ethenyl]-3-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-amine
CID 166711591
(7Z,9E)-9-fluoro-1,2,12-trimethyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-diazacyclododeca-5,7,9-triene
CID 153380018
10-(difluoromethyl)-1-ethyl-7-ethylidene-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepine
CID 163435417
but-1-ene;4-cyclohexa-1,5-dien-1-yl-1-(4-fluoropyrrolidin-3-yl)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dihydropyrrole;ethane;ethenamine
CID 143005239

Frequently Asked Questions

What is the IUPAC name of N-ethenyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of N-ethenyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (CID 130182728) is N-ethenyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for N-ethenyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for N-ethenyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is C=CNC1C=C(C(F)(F)F)C(CN2CCCN(C)CC2)=CC1.
What is the InChIKey of N-ethenyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is NWJFJTVOSDGCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3/c1-3-20-14-6-5-13(15(11-14)16(17,18)19)12-22-8-4-7-21(2)9-10-22/h3,5,11,14,20H,1,4,6-10,12H2,2H3.
What are the key properties of N-ethenyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
N-ethenyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 315.38 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 130182728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).