N-butyl-3,3-difluorocyclohexane-1-carboxamide

C11H19F2NO — CID 170709230

IUPACN-butyl-3,3-difluorocyclohexane-1-carboxamide
SMILESCCCCNC(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C11H19F2NO/c1-2-3-7-14-10(15)9-5-4-6-11(12,13)8-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyYYQKAQWIVUZFDY-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.73
Rot. Bonds4

About N-butyl-3,3-difluorocyclohexane-1-carboxamide

N-butyl-3,3-difluorocyclohexane-1-carboxamide (PubChem CID 170709230) has the molecular formula C11H19F2NO and a molecular weight of 219.27 g/mol. Its IUPAC name is N-butyl-3,3-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-butyl-3,3-difluorocyclohexane-1-carboxamide
PubChem CID170709230
Molecular FormulaC11H19F2NO
Molecular Weight219.27 g/mol
Exact Mass219.14
IUPAC NameN-butyl-3,3-difluorocyclohexane-1-carboxamide
SMILESCCCCNC(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C11H19F2NO/c1-2-3-7-14-10(15)9-5-4-6-11(12,13)8-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyYYQKAQWIVUZFDY-UHFFFAOYSA-N
XLogP2.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3,3-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-butyl-3,3-difluorocyclohexane-1-carboxamide (CID 170709230) is N-butyl-3,3-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-butyl-3,3-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-butyl-3,3-difluorocyclohexane-1-carboxamide is CCCCNC(=O)C1CCCC(F)(F)C1.
What is the InChIKey of N-butyl-3,3-difluorocyclohexane-1-carboxamide?
The InChIKey is YYQKAQWIVUZFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO/c1-2-3-7-14-10(15)9-5-4-6-11(12,13)8-9/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of N-butyl-3,3-difluorocyclohexane-1-carboxamide?
N-butyl-3,3-difluorocyclohexane-1-carboxamide has a molecular weight of 219.27 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,3-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 170709230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).