N-(3-fluoro-3,4-dimethylhexan-2-yl)hexanamide

C14H28FNO — CID 57044172

IUPACN-(3-fluoro-3,4-dimethylhexan-2-yl)hexanamide
SMILESCCCCCC(=O)NC(C)C(C)(F)C(C)CC
InChIInChI=1S/C14H28FNO/c1-6-8-9-10-13(17)16-12(4)14(5,15)11(3)7-2/h11-12H,6-10H2,1-5H3,(H,16,17)
InChIKeyAIZZLGSJKYAIIV-UHFFFAOYSA-N
MW245.38 g/mol
LogP3.85
Rot. Bonds8

About N-(3-fluoro-3,4-dimethylhexan-2-yl)hexanamide

N-(3-fluoro-3,4-dimethylhexan-2-yl)hexanamide (PubChem CID 57044172) has the molecular formula C14H28FNO and a molecular weight of 245.38 g/mol. Its IUPAC name is N-(3-fluoro-3,4-dimethylhexan-2-yl)hexanamide.

Molecular Properties

Compound NameN-(3-fluoro-3,4-dimethylhexan-2-yl)hexanamide
PubChem CID57044172
Molecular FormulaC14H28FNO
Molecular Weight245.38 g/mol
Exact Mass245.22
IUPAC NameN-(3-fluoro-3,4-dimethylhexan-2-yl)hexanamide
SMILESCCCCCC(=O)NC(C)C(C)(F)C(C)CC
InChIInChI=1S/C14H28FNO/c1-6-8-9-10-13(17)16-12(4)14(5,15)11(3)7-2/h11-12H,6-10H2,1-5H3,(H,16,17)
InChIKeyAIZZLGSJKYAIIV-UHFFFAOYSA-N
XLogP3.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.38
LogP ≤ 53.85
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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Related Compounds

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CID 200919
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Valeramide, N-isobutyl-2-propyl-
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N-Butyl-2-ethylhexanamide
CID 24058
Valeramide, N-isopropyl-2-propyl-
CID 200920
3-cyclohexyl-N-propan-2-ylpropanamide
CID 4144742
Valeramide, N-cyclopropyl-2-propyl-
CID 211204
Valeramide, N-cyclopentyl-2-propyl-
CID 211205
Tetrahydrocarvone isoxime
CID 218117
Propionamide, N-(1-methyl-2-propylpentyl)-
CID 3040306
Pentamide, N-(1-methyl-2-propylpentyl)-2-propyl-
CID 3040309
2-Piperidone, 5,6-dimethyl-4-isopropyl-, hydrochloride
CID 3051329

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-3,4-dimethylhexan-2-yl)hexanamide?
The IUPAC name of N-(3-fluoro-3,4-dimethylhexan-2-yl)hexanamide (CID 57044172) is N-(3-fluoro-3,4-dimethylhexan-2-yl)hexanamide.
What is the SMILES notation for N-(3-fluoro-3,4-dimethylhexan-2-yl)hexanamide?
The canonical SMILES for N-(3-fluoro-3,4-dimethylhexan-2-yl)hexanamide is CCCCCC(=O)NC(C)C(C)(F)C(C)CC.
What is the InChIKey of N-(3-fluoro-3,4-dimethylhexan-2-yl)hexanamide?
The InChIKey is AIZZLGSJKYAIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28FNO/c1-6-8-9-10-13(17)16-12(4)14(5,15)11(3)7-2/h11-12H,6-10H2,1-5H3,(H,16,17).
What are the key properties of N-(3-fluoro-3,4-dimethylhexan-2-yl)hexanamide?
N-(3-fluoro-3,4-dimethylhexan-2-yl)hexanamide has a molecular weight of 245.38 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-3,4-dimethylhexan-2-yl)hexanamide is sourced from PubChem (CID 57044172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).