trans-(1R,2R)-2-[(2-chloro-2,2-difluoroacetyl)amino]-N-methylcyclohexane-1-carboxamide

C10H15ClF2N2O2 — CID 99697543

IUPACtrans-(1R,2R)-2-[(2-chloro-2,2-difluoroacetyl)amino]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)[C@@H]1CCCC[C@H]1NC(=O)C(F)(F)Cl
InChIInChI=1S/C10H15ClF2N2O2/c1-14-8(16)6-4-2-3-5-7(6)15-9(17)10(11,12)13/h6-7H,2-5H2,1H3,(H,14,16)(H,15,17)/t6-,7-/m1/s1
InChIKeyKCIBVJGCDHQMBU-RNFRBKRXSA-N
MW268.69 g/mol
LogP1.24
Rot. Bonds3

About trans-(1R,2R)-2-[(2-chloro-2,2-difluoroacetyl)amino]-N-methylcyclohexane-1-carboxamide

trans-(1R,2R)-2-[(2-chloro-2,2-difluoroacetyl)amino]-N-methylcyclohexane-1-carboxamide (PubChem CID 99697543) has the molecular formula C10H15ClF2N2O2 and a molecular weight of 268.69 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2-chloro-2,2-difluoroacetyl)amino]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(2-chloro-2,2-difluoroacetyl)amino]-N-methylcyclohexane-1-carboxamide
PubChem CID99697543
Molecular FormulaC10H15ClF2N2O2
Molecular Weight268.69 g/mol
Exact Mass268.08
IUPAC Nametrans-(1R,2R)-2-[(2-chloro-2,2-difluoroacetyl)amino]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)[C@@H]1CCCC[C@H]1NC(=O)C(F)(F)Cl
InChIInChI=1S/C10H15ClF2N2O2/c1-14-8(16)6-4-2-3-5-7(6)15-9(17)10(11,12)13/h6-7H,2-5H2,1H3,(H,14,16)(H,15,17)/t6-,7-/m1/s1
InChIKeyKCIBVJGCDHQMBU-RNFRBKRXSA-N
XLogP1.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.69
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2,2-difluoro-N-[(1R,2S)-2-hydroxycyclohexyl]acetamide
CID 40538955
N-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]cyclohexane-1-carboxamide
CID 102554134
2,3,6-trifluoro-N-[(1R,2S)-2-(methylcarbamoyl)cyclohexyl]benzamide
CID 99589594
trans-(1R,2R)-2-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylic acid
CID 84689581
cis-(1S,2R)-2-hydroxy-N-methylcyclohexane-1-carboxamide
CID 131089330
trans-(1S,2S)-2-acetamido-N-methylcyclobutane-1-carboxamide
CID 71513961
trans-(1S,2S)-2-[(2-ethoxyacetyl)amino]-N-methylcyclopentane-1-carboxamide
CID 97251779
cis-(1R,2S)-N-methyl-2-[[(1S,2S)-2-methylsulfonylcyclohexyl]amino]cyclohexane-1-carboxamide
CID 124856655
2-chloro-N-[(1R,2R)-2-ethylcyclopropyl]-2,2-difluoroacetamide
CID 130718570
2-chloro-N-methylcyclopentane-1-carboxamide
CID 170236386
2-chloro-2,2-difluoro-N-(4-hydroxyoxolan-3-yl)acetamide
CID 130674365
2-chloro-2,2-difluoro-N-[2-(hydroxymethyl)cyclopropyl]acetamide
CID 130884598

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2-chloro-2,2-difluoroacetyl)amino]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[(2-chloro-2,2-difluoroacetyl)amino]-N-methylcyclohexane-1-carboxamide (CID 99697543) is trans-(1R,2R)-2-[(2-chloro-2,2-difluoroacetyl)amino]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[(2-chloro-2,2-difluoroacetyl)amino]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[(2-chloro-2,2-difluoroacetyl)amino]-N-methylcyclohexane-1-carboxamide is CNC(=O)[C@@H]1CCCC[C@H]1NC(=O)C(F)(F)Cl.
What is the InChIKey of trans-(1R,2R)-2-[(2-chloro-2,2-difluoroacetyl)amino]-N-methylcyclohexane-1-carboxamide?
The InChIKey is KCIBVJGCDHQMBU-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H15ClF2N2O2/c1-14-8(16)6-4-2-3-5-7(6)15-9(17)10(11,12)13/h6-7H,2-5H2,1H3,(H,14,16)(H,15,17)/t6-,7-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(2-chloro-2,2-difluoroacetyl)amino]-N-methylcyclohexane-1-carboxamide?
trans-(1R,2R)-2-[(2-chloro-2,2-difluoroacetyl)amino]-N-methylcyclohexane-1-carboxamide has a molecular weight of 268.69 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(2-chloro-2,2-difluoroacetyl)amino]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 99697543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).