1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea

C16H14ClF3N2O2 — CID 108892905

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H14ClF3N2O2/c1-10-2-5-12(6-3-10)24-9-21-15(23)22-11-4-7-14(17)13(8-11)16(18,19)20/h2-8H,9H2,1H3,(H2,21,22,23)
InChIKeyXMFCBALQKKHYPN-UHFFFAOYSA-N
MW358.75 g/mol
LogP4.83
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea (PubChem CID 108892905) has the molecular formula C16H14ClF3N2O2 and a molecular weight of 358.75 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea
PubChem CID108892905
Molecular FormulaC16H14ClF3N2O2
Molecular Weight358.75 g/mol
Exact Mass358.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H14ClF3N2O2/c1-10-2-5-12(6-3-10)24-9-21-15(23)22-11-4-7-14(17)13(8-11)16(18,19)20/h2-8H,9H2,1H3,(H2,21,22,23)
InChIKeyXMFCBALQKKHYPN-UHFFFAOYSA-N
XLogP4.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108888847
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880195
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea
CID 3868756
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297610
1-(3,4-dimethoxyphenyl)-3-[(4-methylphenoxy)methyl]urea
CID 108892792
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-methylbenzamide
CID 26776083
1-(3-chloro-4-methylphenyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890615
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19488483
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
CID 19433252
1-(4-chloro-2-methylphenyl)-3-[(4-methylphenoxy)methyl]urea
CID 108892964
1-(3-chloro-4-methylphenyl)-3-(phenoxymethyl)urea
CID 108888748

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea (CID 108892905) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea is Cc1ccc(OCNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea?
The InChIKey is XMFCBALQKKHYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O2/c1-10-2-5-12(6-3-10)24-9-21-15(23)22-11-4-7-14(17)13(8-11)16(18,19)20/h2-8H,9H2,1H3,(H2,21,22,23).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea has a molecular weight of 358.75 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea is sourced from PubChem (CID 108892905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).