3,4-diamino-6-fluoro-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide

C14H21F4N3O — CID 70897140

IUPAC3,4-diamino-6-fluoro-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide
SMILESNC1C=C(C(=O)NC2CCC(C(F)(F)F)CC2)C(F)CC1N
InChIInChI=1S/C14H21F4N3O/c15-10-6-12(20)11(19)5-9(10)13(22)21-8-3-1-7(2-4-8)14(16,17)18/h5,7-8,10-12H,1-4,6,19-20H2,(H,21,22)
InChIKeyFMFSPLNANCHATA-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.55
Rot. Bonds2

About 3,4-diamino-6-fluoro-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide

3,4-diamino-6-fluoro-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide (PubChem CID 70897140) has the molecular formula C14H21F4N3O and a molecular weight of 323.33 g/mol. Its IUPAC name is 3,4-diamino-6-fluoro-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name3,4-diamino-6-fluoro-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide
PubChem CID70897140
Molecular FormulaC14H21F4N3O
Molecular Weight323.33 g/mol
Exact Mass323.16
IUPAC Name3,4-diamino-6-fluoro-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide
SMILESNC1C=C(C(=O)NC2CCC(C(F)(F)F)CC2)C(F)CC1N
InChIInChI=1S/C14H21F4N3O/c15-10-6-12(20)11(19)5-9(10)13(22)21-8-3-1-7(2-4-8)14(16,17)18/h5,7-8,10-12H,1-4,6,19-20H2,(H,21,22)
InChIKeyFMFSPLNANCHATA-UHFFFAOYSA-N
XLogP1.55
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-6-fluoro-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide?
The IUPAC name of 3,4-diamino-6-fluoro-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide (CID 70897140) is 3,4-diamino-6-fluoro-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide.
What is the SMILES notation for 3,4-diamino-6-fluoro-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide?
The canonical SMILES for 3,4-diamino-6-fluoro-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide is NC1C=C(C(=O)NC2CCC(C(F)(F)F)CC2)C(F)CC1N.
What is the InChIKey of 3,4-diamino-6-fluoro-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide?
The InChIKey is FMFSPLNANCHATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F4N3O/c15-10-6-12(20)11(19)5-9(10)13(22)21-8-3-1-7(2-4-8)14(16,17)18/h5,7-8,10-12H,1-4,6,19-20H2,(H,21,22).
What are the key properties of 3,4-diamino-6-fluoro-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide?
3,4-diamino-6-fluoro-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide has a molecular weight of 323.33 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-6-fluoro-N-[4-(trifluoromethyl)cyclohexyl]cyclohexene-1-carboxamide is sourced from PubChem (CID 70897140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).