1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea

C14H18ClF3N2O — CID 147285009

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea
SMILESCC(C)(C)CNC(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H18ClF3N2O/c1-13(2,3)8-20-12(21)19-7-9-4-5-11(15)10(6-9)14(16,17)18/h4-6H,7-8H2,1-3H3,(H2,19,20,21)
InChIKeyCTBIVBMLLUATLT-UHFFFAOYSA-N
MW322.76 g/mol
LogP4.20
Rot. Bonds3

About 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea

1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea (PubChem CID 147285009) has the molecular formula C14H18ClF3N2O and a molecular weight of 322.76 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea
PubChem CID147285009
Molecular FormulaC14H18ClF3N2O
Molecular Weight322.76 g/mol
Exact Mass322.11
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea
SMILESCC(C)(C)CNC(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H18ClF3N2O/c1-13(2,3)8-20-12(21)19-7-9-4-5-11(15)10(6-9)14(16,17)18/h4-6H,7-8H2,1-3H3,(H2,19,20,21)
InChIKeyCTBIVBMLLUATLT-UHFFFAOYSA-N
XLogP4.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-amino-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxypropanamide
CID 70925766
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 123282464
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea
CID 3868756
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide
CID 123973637
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 26022207
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea
CID 3668658
(E)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 90129447
1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 111437022
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea
CID 71247406
N-[(4-chlorophenyl)methyl]-2-[4-chloro-3-(trifluoromethyl)anilino]acetamide
CID 108998273
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 67510384
[4-chloro-3-(trifluoromethyl)phenyl]methanol
CID 2778111

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea (CID 147285009) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea is CC(C)(C)CNC(=O)NCc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea?
The InChIKey is CTBIVBMLLUATLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2O/c1-13(2,3)8-20-12(21)19-7-9-4-5-11(15)10(6-9)14(16,17)18/h4-6H,7-8H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea?
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea has a molecular weight of 322.76 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea is sourced from PubChem (CID 147285009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).