[1-[4-chloro-3-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl] carbamate

C14H16ClF3N2O3 — CID 175343547

IUPAC[1-[4-chloro-3-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
SMILESCC(C)(C)C(OC(N)=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H16ClF3N2O3/c1-13(2,3)10(23-12(19)22)11(21)20-7-4-5-9(15)8(6-7)14(16,17)18/h4-6,10H,1-3H3,(H2,19,22)(H,20,21)
InChIKeyIMLHYQRGGLYYGS-UHFFFAOYSA-N
MW352.74 g/mol
LogP3.81
Rot. Bonds3

About [1-[4-chloro-3-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl] carbamate

[1-[4-chloro-3-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl] carbamate (PubChem CID 175343547) has the molecular formula C14H16ClF3N2O3 and a molecular weight of 352.74 g/mol. Its IUPAC name is [1-[4-chloro-3-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[4-chloro-3-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
PubChem CID175343547
Molecular FormulaC14H16ClF3N2O3
Molecular Weight352.74 g/mol
Exact Mass352.08
IUPAC Name[1-[4-chloro-3-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
SMILESCC(C)(C)C(OC(N)=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H16ClF3N2O3/c1-13(2,3)10(23-12(19)22)11(21)20-7-4-5-9(15)8(6-7)14(16,17)18/h4-6,10H,1-3H3,(H2,19,22)(H,20,21)
InChIKeyIMLHYQRGGLYYGS-UHFFFAOYSA-N
XLogP3.81
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.74
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119263846
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 43245822
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxyimino-2-methylpropanamide
CID 76926011
propan-2-yl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 51062424
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate
CID 18270404
2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]hexanamide
CID 60852209
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 46601417
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide;hydrochloride
CID 119675447
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62834505
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 43132915
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-3-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?
The IUPAC name of [1-[4-chloro-3-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl] carbamate (CID 175343547) is [1-[4-chloro-3-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl] carbamate.
What is the SMILES notation for [1-[4-chloro-3-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?
The canonical SMILES for [1-[4-chloro-3-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl] carbamate is CC(C)(C)C(OC(N)=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [1-[4-chloro-3-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?
The InChIKey is IMLHYQRGGLYYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O3/c1-13(2,3)10(23-12(19)22)11(21)20-7-4-5-9(15)8(6-7)14(16,17)18/h4-6,10H,1-3H3,(H2,19,22)(H,20,21).
What are the key properties of [1-[4-chloro-3-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?
[1-[4-chloro-3-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl] carbamate has a molecular weight of 352.74 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-3-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 175343547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).