1-[3-(aminomethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylcyclopropan-1-amine

C12H17F3N2 — CID 163430158

IUPAC1-[3-(aminomethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylcyclopropan-1-amine
SMILESCNC1(C2=CC(CN)CC(C(F)(F)F)=C2)CC1
InChIInChI=1S/C12H17F3N2/c1-17-11(2-3-11)9-4-8(7-16)5-10(6-9)12(13,14)15/h4,6,8,17H,2-3,5,7,16H2,1H3
InChIKeyAPUFKCFIZMPPEP-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.13
Rot. Bonds3

About 1-[3-(aminomethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylcyclopropan-1-amine

1-[3-(aminomethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylcyclopropan-1-amine (PubChem CID 163430158) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylcyclopropan-1-amine.

Molecular Properties

Compound Name1-[3-(aminomethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylcyclopropan-1-amine
PubChem CID163430158
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name1-[3-(aminomethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylcyclopropan-1-amine
SMILESCNC1(C2=CC(CN)CC(C(F)(F)F)=C2)CC1
InChIInChI=1S/C12H17F3N2/c1-17-11(2-3-11)9-4-8(7-16)5-10(6-9)12(13,14)15/h4,6,8,17H,2-3,5,7,16H2,1H3
InChIKeyAPUFKCFIZMPPEP-UHFFFAOYSA-N
XLogP2.13
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-(1,1-Difluoroethyl)-4-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 118357208
1-methyl-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 141206326
N-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine
CID 142009393
N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine
CID 142528770
2-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-N-methylpropan-2-amine
CID 143410963
4-methyl-N-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dienyl]cyclohex-2-en-1-amine
CID 144203473
(2E,4Z,6E)-3-cyclopropyl-2-fluoro-4-N-(2-methylpropyl)octa-2,4,6-triene-4,5-diamine
CID 146550620
1-[3-(2-cyclopropylethyl)-4-fluorocyclohexa-1,3-dien-1-yl]-N-methylpropan-1-amine
CID 154966754
(2S)-1-N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pentane-1,2,5-triamine
CID 163878228
5-[(1R)-1-(methylamino)ethyl]-3-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 169657427
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106210911
2-(4-fluorocyclohexa-1,3-dien-1-yl)-N-propylcyclopropan-1-amine
CID 145139024

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylcyclopropan-1-amine?
The IUPAC name of 1-[3-(aminomethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylcyclopropan-1-amine (CID 163430158) is 1-[3-(aminomethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylcyclopropan-1-amine.
What is the SMILES notation for 1-[3-(aminomethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylcyclopropan-1-amine?
The canonical SMILES for 1-[3-(aminomethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylcyclopropan-1-amine is CNC1(C2=CC(CN)CC(C(F)(F)F)=C2)CC1.
What is the InChIKey of 1-[3-(aminomethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylcyclopropan-1-amine?
The InChIKey is APUFKCFIZMPPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-17-11(2-3-11)9-4-8(7-16)5-10(6-9)12(13,14)15/h4,6,8,17H,2-3,5,7,16H2,1H3.
What are the key properties of 1-[3-(aminomethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylcyclopropan-1-amine?
1-[3-(aminomethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylcyclopropan-1-amine has a molecular weight of 246.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylcyclopropan-1-amine is sourced from PubChem (CID 163430158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).