3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea

C17H20ClF3N2O — CID 3790430

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C17H20ClF3N2O/c1-2-10-23(13-6-4-3-5-7-13)16(24)22-12-8-9-15(18)14(11-12)17(19,20)21/h2,8-9,11,13H,1,3-7,10H2,(H,22,24)
InChIKeyKZCDKOYOJKNBKM-UHFFFAOYSA-N
MW360.81 g/mol
LogP5.71
Rot. Bonds4

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea (PubChem CID 3790430) has the molecular formula C17H20ClF3N2O and a molecular weight of 360.81 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea
PubChem CID3790430
Molecular FormulaC17H20ClF3N2O
Molecular Weight360.81 g/mol
Exact Mass360.12
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C17H20ClF3N2O/c1-2-10-23(13-6-4-3-5-7-13)16(24)22-12-8-9-15(18)14(11-12)17(19,20)21/h2,8-9,11,13H,1,3-7,10H2,(H,22,24)
InChIKeyKZCDKOYOJKNBKM-UHFFFAOYSA-N
XLogP5.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.81
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea
CID 3820708
1-cyclohexyl-3-(2,3-dichlorophenyl)-1-prop-2-enylurea
CID 3833190
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-cyclohexyloxamide
CID 108504354
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-ethenylurea
CID 108909133
N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 3121382
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 16546535
2-[benzenesulfonyl(cyclohexyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 1331347
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-cyclohexyl-N-methylpropanamide
CID 18229226
(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 886533
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
CID 100601519
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea
CID 4582767
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104560

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea (CID 3790430) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea is C=CCN(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCCCC1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea?
The InChIKey is KZCDKOYOJKNBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O/c1-2-10-23(13-6-4-3-5-7-13)16(24)22-12-8-9-15(18)14(11-12)17(19,20)21/h2,8-9,11,13H,1,3-7,10H2,(H,22,24).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea?
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea has a molecular weight of 360.81 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea is sourced from PubChem (CID 3790430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).