N-(1-chloropropan-2-yl)-4,4-difluoro-N-methylcyclohexane-1-carboxamide

C11H18ClF2NO — CID 104555904

IUPACN-(1-chloropropan-2-yl)-4,4-difluoro-N-methylcyclohexane-1-carboxamide
SMILESCC(CCl)N(C)C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C11H18ClF2NO/c1-8(7-12)15(2)10(16)9-3-5-11(13,14)6-4-9/h8-9H,3-7H2,1-2H3
InChIKeyIHFCYZSSQPJLEC-UHFFFAOYSA-N
MW253.72 g/mol
LogP2.90
Rot. Bonds3

About N-(1-chloropropan-2-yl)-4,4-difluoro-N-methylcyclohexane-1-carboxamide

N-(1-chloropropan-2-yl)-4,4-difluoro-N-methylcyclohexane-1-carboxamide (PubChem CID 104555904) has the molecular formula C11H18ClF2NO and a molecular weight of 253.72 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-4,4-difluoro-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-4,4-difluoro-N-methylcyclohexane-1-carboxamide
PubChem CID104555904
Molecular FormulaC11H18ClF2NO
Molecular Weight253.72 g/mol
Exact Mass253.10
IUPAC NameN-(1-chloropropan-2-yl)-4,4-difluoro-N-methylcyclohexane-1-carboxamide
SMILESCC(CCl)N(C)C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C11H18ClF2NO/c1-8(7-12)15(2)10(16)9-3-5-11(13,14)6-4-9/h8-9H,3-7H2,1-2H3
InChIKeyIHFCYZSSQPJLEC-UHFFFAOYSA-N
XLogP2.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.72
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
The IUPAC name of N-(1-chloropropan-2-yl)-4,4-difluoro-N-methylcyclohexane-1-carboxamide (CID 104555904) is N-(1-chloropropan-2-yl)-4,4-difluoro-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-4,4-difluoro-N-methylcyclohexane-1-carboxamide is CC(CCl)N(C)C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of N-(1-chloropropan-2-yl)-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
The InChIKey is IHFCYZSSQPJLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClF2NO/c1-8(7-12)15(2)10(16)9-3-5-11(13,14)6-4-9/h8-9H,3-7H2,1-2H3.
What are the key properties of N-(1-chloropropan-2-yl)-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
N-(1-chloropropan-2-yl)-4,4-difluoro-N-methylcyclohexane-1-carboxamide has a molecular weight of 253.72 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-4,4-difluoro-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 104555904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).