1-(2-chloroethyl)-3-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]urea

C14H16ClF3N2O — CID 165344289

IUPAC1-(2-chloroethyl)-3-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCCCl)NC(c1cccc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C14H16ClF3N2O/c15-6-7-19-13(21)20-12(9-4-5-9)10-2-1-3-11(8-10)14(16,17)18/h1-3,8-9,12H,4-7H2,(H2,19,20,21)
InChIKeyDKDIEPXSQYFUIP-UHFFFAOYSA-N
MW320.74 g/mol
LogP3.69
Rot. Bonds5

About 1-(2-chloroethyl)-3-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]urea

1-(2-chloroethyl)-3-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 165344289) has the molecular formula C14H16ClF3N2O and a molecular weight of 320.74 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID165344289
Molecular FormulaC14H16ClF3N2O
Molecular Weight320.74 g/mol
Exact Mass320.09
IUPAC Name1-(2-chloroethyl)-3-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCCCl)NC(c1cccc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C14H16ClF3N2O/c15-6-7-19-13(21)20-12(9-4-5-9)10-2-1-3-11(8-10)14(16,17)18/h1-3,8-9,12H,4-7H2,(H2,19,20,21)
InChIKeyDKDIEPXSQYFUIP-UHFFFAOYSA-N
XLogP3.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide
CID 120993900
[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105193820
(2R)-2-chloro-N-[2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]ethyl]propanamide
CID 95150741
2-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 82085380
[cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105193958
1-[2-[[cyclohexyl-[3-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 155944781
1-(3-cyclopropyl-3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 71787561
1-cycloheptyl-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine
CID 65399168
1-cyclopropyl-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 111108599
1-[3-[[(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]amino]propyl]pyrrolidin-2-one
CID 97109948
4-(cyclohexylcarbamoylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 16621291
2-chloro-N-methyl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 166414663

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]urea (CID 165344289) is 1-(2-chloroethyl)-3-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]urea is O=C(NCCCl)NC(c1cccc(C(F)(F)F)c1)C1CC1.
What is the InChIKey of 1-(2-chloroethyl)-3-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is DKDIEPXSQYFUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O/c15-6-7-19-13(21)20-12(9-4-5-9)10-2-1-3-11(8-10)14(16,17)18/h1-3,8-9,12H,4-7H2,(H2,19,20,21).
What are the key properties of 1-(2-chloroethyl)-3-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]urea?
1-(2-chloroethyl)-3-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 320.74 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 165344289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).