tert-butyl-[4-chloro-3-(trifluoromethyl)phenyl]carbamic acid

C12H13ClF3NO2 — CID 67429100

IUPACtert-butyl-[4-chloro-3-(trifluoromethyl)phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO2/c1-11(2,3)17(10(18)19)7-4-5-9(13)8(6-7)12(14,15)16/h4-6H,1-3H3,(H,18,19)
InChIKeyAVYZVHFDWBYVBZ-UHFFFAOYSA-N
MW295.69 g/mol
LogP4.64
Rot. Bonds1

About tert-butyl-[4-chloro-3-(trifluoromethyl)phenyl]carbamic acid

tert-butyl-[4-chloro-3-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 67429100) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is tert-butyl-[4-chloro-3-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-chloro-3-(trifluoromethyl)phenyl]carbamic acid
PubChem CID67429100
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Nametert-butyl-[4-chloro-3-(trifluoromethyl)phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO2/c1-11(2,3)17(10(18)19)7-4-5-9(13)8(6-7)12(14,15)16/h4-6H,1-3H3,(H,18,19)
InChIKeyAVYZVHFDWBYVBZ-UHFFFAOYSA-N
XLogP4.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Acetanilide, 4'-chloro-2,2,2-trifluoro-3'-(trifluoromethyl)-
CID 1638441
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 715673
N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 886037
1-(4-Chloro-3-trifluoromethyl-phenyl)-pyrrole-2,5-dione
CID 3729076
Methyl (4-chloro-3-trifluoromethylphenyl)carbamate
CID 15514404
(4-Chloro-3-(trifluoromethyl)phenyl)carbamic chloride
CID 22150859
Tert-butyl(4-chloro-3-trifluoromethylphenyl)amine
CID 58745559
(Z)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 1936237
n-[4-Chloro-3-(trifluoromethyl)phenyl]acetamide
CID 67676
Ethyl 4-chloro-3-trifluoromethylcarbanilate
CID 140397
methyl N-tert-butyl-N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
CID 135076508
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-chloro-3-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of tert-butyl-[4-chloro-3-(trifluoromethyl)phenyl]carbamic acid (CID 67429100) is tert-butyl-[4-chloro-3-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-chloro-3-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-chloro-3-(trifluoromethyl)phenyl]carbamic acid is CC(C)(C)N(C(=O)O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl-[4-chloro-3-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is AVYZVHFDWBYVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-11(2,3)17(10(18)19)7-4-5-9(13)8(6-7)12(14,15)16/h4-6H,1-3H3,(H,18,19).
What are the key properties of tert-butyl-[4-chloro-3-(trifluoromethyl)phenyl]carbamic acid?
tert-butyl-[4-chloro-3-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 295.69 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-chloro-3-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 67429100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).