N-(4-chloro-3-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

C9H12ClF6NO — CID 103311074

IUPACN-(4-chloro-3-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCC(CCl)C(C)NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12ClF6NO/c1-4(3-10)5(2)17-7(18)6(8(11,12)13)9(14,15)16/h4-6H,3H2,1-2H3,(H,17,18)
InChIKeyPFURJYSUGRQTNV-UHFFFAOYSA-N
MW299.64 g/mol
LogP3.11
Rot. Bonds4

About N-(4-chloro-3-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

N-(4-chloro-3-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (PubChem CID 103311074) has the molecular formula C9H12ClF6NO and a molecular weight of 299.64 g/mol. Its IUPAC name is N-(4-chloro-3-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-3-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
PubChem CID103311074
Molecular FormulaC9H12ClF6NO
Molecular Weight299.64 g/mol
Exact Mass299.05
IUPAC NameN-(4-chloro-3-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCC(CCl)C(C)NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12ClF6NO/c1-4(3-10)5(2)17-7(18)6(8(11,12)13)9(14,15)16/h4-6H,3H2,1-2H3,(H,17,18)
InChIKeyPFURJYSUGRQTNV-UHFFFAOYSA-N
XLogP3.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.64
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-3-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103212703
N-[(2S)-butan-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 7039939
N-butan-2-yl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 2748455
N-(1-bromopropan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103311032
N-(4-chloro-3-methylbutan-2-yl)-2,2-di(cyclobutyl)acetamide
CID 112745155
N-(1-amino-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103310367
N-(1-bromobutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103311024
N-(4-chloro-3-methylbutan-2-yl)-3-methylpentanamide
CID 114877077
N-(4-chloro-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 113484980
3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide
CID 106227765
tert-butyl (2R)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]propanoate
CID 103310505
3,3,3-trifluoro-N-(2-fluoro-2-methylpropyl)-2-(trifluoromethyl)propanamide
CID 23235143

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The IUPAC name of N-(4-chloro-3-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (CID 103311074) is N-(4-chloro-3-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.
What is the SMILES notation for N-(4-chloro-3-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The canonical SMILES for N-(4-chloro-3-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is CC(CCl)C(C)NC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(4-chloro-3-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The InChIKey is PFURJYSUGRQTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF6NO/c1-4(3-10)5(2)17-7(18)6(8(11,12)13)9(14,15)16/h4-6H,3H2,1-2H3,(H,17,18).
What are the key properties of N-(4-chloro-3-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
N-(4-chloro-3-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide has a molecular weight of 299.64 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methylbutan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 103311074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).