3,4-diamino-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide

C14H22F3N3O — CID 70897094

IUPAC3,4-diamino-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide
SMILESNC1C=C(C(=O)NC2CCC(C(F)(F)F)CC2)CCC1N
InChIInChI=1S/C14H22F3N3O/c15-14(16,17)9-2-4-10(5-3-9)20-13(21)8-1-6-11(18)12(19)7-8/h7,9-12H,1-6,18-19H2,(H,20,21)
InChIKeyLIRRZFFKAWDMGG-UHFFFAOYSA-N
MW305.34 g/mol
LogP1.60
Rot. Bonds2

About 3,4-diamino-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide

3,4-diamino-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide (PubChem CID 70897094) has the molecular formula C14H22F3N3O and a molecular weight of 305.34 g/mol. Its IUPAC name is 3,4-diamino-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name3,4-diamino-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide
PubChem CID70897094
Molecular FormulaC14H22F3N3O
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC Name3,4-diamino-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide
SMILESNC1C=C(C(=O)NC2CCC(C(F)(F)F)CC2)CCC1N
InChIInChI=1S/C14H22F3N3O/c15-14(16,17)9-2-4-10(5-3-9)20-13(21)8-1-6-11(18)12(19)7-8/h7,9-12H,1-6,18-19H2,(H,20,21)
InChIKeyLIRRZFFKAWDMGG-UHFFFAOYSA-N
XLogP1.60
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide?
The IUPAC name of 3,4-diamino-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide (CID 70897094) is 3,4-diamino-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide.
What is the SMILES notation for 3,4-diamino-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide?
The canonical SMILES for 3,4-diamino-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide is NC1C=C(C(=O)NC2CCC(C(F)(F)F)CC2)CCC1N.
What is the InChIKey of 3,4-diamino-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide?
The InChIKey is LIRRZFFKAWDMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O/c15-14(16,17)9-2-4-10(5-3-9)20-13(21)8-1-6-11(18)12(19)7-8/h7,9-12H,1-6,18-19H2,(H,20,21).
What are the key properties of 3,4-diamino-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide?
3,4-diamino-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide has a molecular weight of 305.34 g/mol, XLogP of 1.60, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide is sourced from PubChem (CID 70897094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).