N-[1-(difluoromethyl)cyclopropyl]-2-hexyl-2-methyloctanamide

C19H35F2NO — CID 169584855

IUPACN-[1-(difluoromethyl)cyclopropyl]-2-hexyl-2-methyloctanamide
SMILESCCCCCCC(C)(CCCCCC)C(=O)NC1(CC1)C(F)F
InChIInChI=1S/C19H35F2NO/c1-4-6-8-10-12-18(3,13-11-9-7-5-2)17(23)22-19(14-15-19)16(20)21/h16H,4-15H2,1-3H3,(H,22,23)
InChIKeyNMRBRUKIKHSTIU-UHFFFAOYSA-N
MW331.50 g/mol
LogP7.20
Rot. Bonds13

About N-[1-(difluoromethyl)cyclopropyl]-2-hexyl-2-methyloctanamide

N-[1-(difluoromethyl)cyclopropyl]-2-hexyl-2-methyloctanamide (PubChem CID 169584855) has the molecular formula C19H35F2NO and a molecular weight of 331.50 g/mol. Its IUPAC name is N-[1-(difluoromethyl)cyclopropyl]-2-hexyl-2-methyloctanamide.

Molecular Properties

Compound NameN-[1-(difluoromethyl)cyclopropyl]-2-hexyl-2-methyloctanamide
PubChem CID169584855
Molecular FormulaC19H35F2NO
Molecular Weight331.50 g/mol
Exact Mass331.27
IUPAC NameN-[1-(difluoromethyl)cyclopropyl]-2-hexyl-2-methyloctanamide
SMILESCCCCCCC(C)(CCCCCC)C(=O)NC1(CC1)C(F)F
InChIInChI=1S/C19H35F2NO/c1-4-6-8-10-12-18(3,13-11-9-7-5-2)17(23)22-19(14-15-19)16(20)21/h16H,4-15H2,1-3H3,(H,22,23)
InChIKeyNMRBRUKIKHSTIU-UHFFFAOYSA-N
XLogP7.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity341

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-(2,4,6-trimethyl-6-propylnonan-2-yl)acetamide
CID 89340499
3,3,3-trifluoro-N-(2,2,3,7,7-pentamethyloctan-3-yl)propanamide
CID 90347360
2-butyl-N-[1-(trifluoromethyl)cyclopropyl]nonanamide
CID 146653085
3-[3-(2,2-dimethylpropanoylamino)-3-ethylcyclobutyl]-2,2-dimethyl-N-[1-(trifluoromethyl)cyclobutyl]propanamide
CID 156241652
4-fluoro-1,4-dimethyl-N-(1-methylcyclopropyl)cyclohexane-1-carboxamide
CID 166735218
2-butyl-2-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]nonanamide
CID 167291165
2-butyl-2-methyl-N-(3,3,3-trifluoropropyl)nonanamide
CID 167291541
N-tert-butyl-2-fluoro-6,6-dimethylheptanamide
CID 172142784
N-tert-butyl-2-fluoro-7,7-dimethyloctanamide
CID 172142899
(2S)-N-tert-butyl-2-fluoro-6,6-dimethylheptanamide
CID 172143058
(2R)-N-tert-butyl-2-fluoro-6,6-dimethylheptanamide
CID 172143077
2-hexyl-2-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]octanamide
CID 174357459

Frequently Asked Questions

What is the IUPAC name of N-[1-(difluoromethyl)cyclopropyl]-2-hexyl-2-methyloctanamide?
The IUPAC name of N-[1-(difluoromethyl)cyclopropyl]-2-hexyl-2-methyloctanamide (CID 169584855) is N-[1-(difluoromethyl)cyclopropyl]-2-hexyl-2-methyloctanamide.
What is the SMILES notation for N-[1-(difluoromethyl)cyclopropyl]-2-hexyl-2-methyloctanamide?
The canonical SMILES for N-[1-(difluoromethyl)cyclopropyl]-2-hexyl-2-methyloctanamide is CCCCCCC(C)(CCCCCC)C(=O)NC1(CC1)C(F)F.
What is the InChIKey of N-[1-(difluoromethyl)cyclopropyl]-2-hexyl-2-methyloctanamide?
The InChIKey is NMRBRUKIKHSTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F2NO/c1-4-6-8-10-12-18(3,13-11-9-7-5-2)17(23)22-19(14-15-19)16(20)21/h16H,4-15H2,1-3H3,(H,22,23).
What are the key properties of N-[1-(difluoromethyl)cyclopropyl]-2-hexyl-2-methyloctanamide?
N-[1-(difluoromethyl)cyclopropyl]-2-hexyl-2-methyloctanamide has a molecular weight of 331.50 g/mol, XLogP of 7.20, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(difluoromethyl)cyclopropyl]-2-hexyl-2-methyloctanamide is sourced from PubChem (CID 169584855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).