N-(3-chlorophenyl)-2,2-bis(trifluoromethyl)butanamide

C12H10ClF6NO — CID 3326093

IUPACN-(3-chlorophenyl)-2,2-bis(trifluoromethyl)butanamide
SMILESCCC(C(=O)Nc1cccc(Cl)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10ClF6NO/c1-2-10(11(14,15)16,12(17,18)19)9(21)20-8-5-3-4-7(13)6-8/h3-6H,2H2,1H3,(H,20,21)
InChIKeyYKSYDEPNEMPBAA-UHFFFAOYSA-N
MW333.66 g/mol
LogP4.80
Rot. Bonds3

About N-(3-chlorophenyl)-2,2-bis(trifluoromethyl)butanamide

N-(3-chlorophenyl)-2,2-bis(trifluoromethyl)butanamide (PubChem CID 3326093) has the molecular formula C12H10ClF6NO and a molecular weight of 333.66 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2,2-bis(trifluoromethyl)butanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2,2-bis(trifluoromethyl)butanamide
PubChem CID3326093
Molecular FormulaC12H10ClF6NO
Molecular Weight333.66 g/mol
Exact Mass333.04
IUPAC NameN-(3-chlorophenyl)-2,2-bis(trifluoromethyl)butanamide
SMILESCCC(C(=O)Nc1cccc(Cl)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10ClF6NO/c1-2-10(11(14,15)16,12(17,18)19)9(21)20-8-5-3-4-7(13)6-8/h3-6H,2H2,1H3,(H,20,21)
InChIKeyYKSYDEPNEMPBAA-UHFFFAOYSA-N
XLogP4.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.66
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-amino-N-(3-chlorophenyl)-2-ethylbutanamide
CID 79809226
N-(3-chlorophenyl)-2,2-difluoro-3-iodopropanamide
CID 14154828
N-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide
CID 141336547
N-(3-chlorophenyl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide
CID 108968198
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
N-(3-chlorophenyl)-2,2-dimethyl-N'-(4-methylphenyl)propanediamide
CID 108967452
2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 669889
1-(3-chlorophenyl)-3-(3-ethylphenyl)urea
CID 3247942
N-(3-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-2,2-dimethylpropanediamide
CID 108962718
N-(3-chlorophenyl)-N'-ethyl-N'-phenyloxamide
CID 108516466
1-(3-chlorophenyl)-3-[2-ethyl-2-(hydroxymethyl)butyl]urea
CID 103842379
methyl N-(3-chlorophenyl)carbamate
CID 16529

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2,2-bis(trifluoromethyl)butanamide?
The IUPAC name of N-(3-chlorophenyl)-2,2-bis(trifluoromethyl)butanamide (CID 3326093) is N-(3-chlorophenyl)-2,2-bis(trifluoromethyl)butanamide.
What is the SMILES notation for N-(3-chlorophenyl)-2,2-bis(trifluoromethyl)butanamide?
The canonical SMILES for N-(3-chlorophenyl)-2,2-bis(trifluoromethyl)butanamide is CCC(C(=O)Nc1cccc(Cl)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(3-chlorophenyl)-2,2-bis(trifluoromethyl)butanamide?
The InChIKey is YKSYDEPNEMPBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF6NO/c1-2-10(11(14,15)16,12(17,18)19)9(21)20-8-5-3-4-7(13)6-8/h3-6H,2H2,1H3,(H,20,21).
What are the key properties of N-(3-chlorophenyl)-2,2-bis(trifluoromethyl)butanamide?
N-(3-chlorophenyl)-2,2-bis(trifluoromethyl)butanamide has a molecular weight of 333.66 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2,2-bis(trifluoromethyl)butanamide is sourced from PubChem (CID 3326093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).