(1R)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-3-ethanimidoylcyclohexane-1-carboxamide

C14H21F3N2O — CID 162591735

IUPAC(1R)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-3-ethanimidoylcyclohexane-1-carboxamide
SMILES[H]/N=C(\C)C1CCC[C@@H](C(=O)N[C@H](C2CC2)C(F)(F)F)C1
InChIInChI=1S/C14H21F3N2O/c1-8(18)10-3-2-4-11(7-10)13(20)19-12(9-5-6-9)14(15,16)17/h9-12,18H,2-7H2,1H3,(H,19,20)/b18-8+/t10?,11-,12-/m1/s1
InChIKeyTZDDFYPLZWMSIU-PHMWPQAQSA-N
MW290.33 g/mol
LogP3.29
Rot. Bonds4

About (1R)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-3-ethanimidoylcyclohexane-1-carboxamide

(1R)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-3-ethanimidoylcyclohexane-1-carboxamide (PubChem CID 162591735) has the molecular formula C14H21F3N2O and a molecular weight of 290.33 g/mol. Its IUPAC name is (1R)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-3-ethanimidoylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-3-ethanimidoylcyclohexane-1-carboxamide
PubChem CID162591735
Molecular FormulaC14H21F3N2O
Molecular Weight290.33 g/mol
Exact Mass290.16
IUPAC Name(1R)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-3-ethanimidoylcyclohexane-1-carboxamide
SMILES[H]/N=C(\C)C1CCC[C@@H](C(=O)N[C@H](C2CC2)C(F)(F)F)C1
InChIInChI=1S/C14H21F3N2O/c1-8(18)10-3-2-4-11(7-10)13(20)19-12(9-5-6-9)14(15,16)17/h9-12,18H,2-7H2,1H3,(H,19,20)/b18-8+/t10?,11-,12-/m1/s1
InChIKeyTZDDFYPLZWMSIU-PHMWPQAQSA-N
XLogP3.29
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1-cyclopropyl-2,2,2-trifluoroethyl)urea
CID 130718454
1-cyclooctylethanimine
CID 142132470
N-(1-cyclopentyl-2,2,2-trifluoroethyl)-2-azaspiro[4.5]decane-8-carboxamide
CID 166270302
3-(3,3-dimethylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 115978031
N-(1-cyclopentyl-2,2,2-trifluoroethyl)morpholine-2-carboxamide;hydrochloride
CID 119820558
(2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 122126117
(1-cyclohexyl-2,2,2-trifluoroethyl)thiourea
CID 54395260
4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122089818
ethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate
CID 52517363
4-cyclobutyl-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-hydroxypiperidine-1-carboxamide
CID 138025333
1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 99621484
3-cyano-N-(dicyclopropylmethyl)cyclohexane-1-carboxamide
CID 130286029

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-3-ethanimidoylcyclohexane-1-carboxamide?
The IUPAC name of (1R)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-3-ethanimidoylcyclohexane-1-carboxamide (CID 162591735) is (1R)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-3-ethanimidoylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-3-ethanimidoylcyclohexane-1-carboxamide?
The canonical SMILES for (1R)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-3-ethanimidoylcyclohexane-1-carboxamide is [H]/N=C(\C)C1CCC[C@@H](C(=O)N[C@H](C2CC2)C(F)(F)F)C1.
What is the InChIKey of (1R)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-3-ethanimidoylcyclohexane-1-carboxamide?
The InChIKey is TZDDFYPLZWMSIU-PHMWPQAQSA-N. The full InChI is InChI=1S/C14H21F3N2O/c1-8(18)10-3-2-4-11(7-10)13(20)19-12(9-5-6-9)14(15,16)17/h9-12,18H,2-7H2,1H3,(H,19,20)/b18-8+/t10?,11-,12-/m1/s1.
What are the key properties of (1R)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-3-ethanimidoylcyclohexane-1-carboxamide?
(1R)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-3-ethanimidoylcyclohexane-1-carboxamide has a molecular weight of 290.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-3-ethanimidoylcyclohexane-1-carboxamide is sourced from PubChem (CID 162591735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).