N-[4-chloro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropanamide

C12H15ClF3NO — CID 123658305

IUPACN-[4-chloro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1=CC(C(F)(F)F)C(Cl)C=C1
InChIInChI=1S/C12H15ClF3NO/c1-11(2,3)10(18)17-7-4-5-9(13)8(6-7)12(14,15)16/h4-6,8-9H,1-3H3,(H,17,18)
InChIKeyILAYIQDWNRNXNL-UHFFFAOYSA-N
MW281.70 g/mol
LogP3.39
Rot. Bonds1

About N-[4-chloro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropanamide

N-[4-chloro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropanamide (PubChem CID 123658305) has the molecular formula C12H15ClF3NO and a molecular weight of 281.70 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropanamide
PubChem CID123658305
Molecular FormulaC12H15ClF3NO
Molecular Weight281.70 g/mol
Exact Mass281.08
IUPAC NameN-[4-chloro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1=CC(C(F)(F)F)C(Cl)C=C1
InChIInChI=1S/C12H15ClF3NO/c1-11(2,3)10(18)17-7-4-5-9(13)8(6-7)12(14,15)16/h4-6,8-9H,1-3H3,(H,17,18)
InChIKeyILAYIQDWNRNXNL-UHFFFAOYSA-N
XLogP3.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 53.39
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

2,2-dimethyl-N-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide
CID 123950583
6-(chloromethyl)-4-(difluoromethyl)-3-methyl-1H-pyridin-2-one
CID 130083737
6-(chloromethyl)-3-(difluoromethyl)-4-methyl-1H-pyridin-2-one
CID 130083740
5-(chloromethyl)-6-(difluoromethyl)-3-methyl-1H-pyridin-2-one
CID 130083751
3-(chloromethyl)-4-(difluoromethyl)-6-methyl-1H-pyridin-2-one
CID 130083753
3-(chloromethyl)-5-(difluoromethyl)-6-methyl-1H-pyridin-2-one
CID 130083759
5-(chloromethyl)-3-(difluoromethyl)-6-methyl-1H-pyridin-2-one
CID 130083762
4-(chloromethyl)-6-(difluoromethyl)-3-methyl-1H-pyridin-2-one
CID 130083768
4-(chloromethyl)-3-(difluoromethyl)-6-methyl-1H-pyridin-2-one
CID 130083770
3-(chloromethyl)-6-(difluoromethyl)-5-methyl-1H-pyridin-2-one
CID 130083779
3-(chloromethyl)-6-(difluoromethyl)-4-methyl-1H-pyridin-2-one
CID 130083780
N-[6-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propanamide
CID 176929099

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropanamide (CID 123658305) is N-[4-chloro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC1=CC(C(F)(F)F)C(Cl)C=C1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropanamide?
The InChIKey is ILAYIQDWNRNXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO/c1-11(2,3)10(18)17-7-4-5-9(13)8(6-7)12(14,15)16/h4-6,8-9H,1-3H3,(H,17,18).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropanamide?
N-[4-chloro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropanamide has a molecular weight of 281.70 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 123658305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).