1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea

C17H17F3N2O — CID 98000604

IUPAC1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H17F3N2O/c1-11(2)12-3-7-14(8-4-12)21-16(23)22-15-9-5-13(6-10-15)17(18,19)20/h3-11H,1-2H3,(H2,21,22,23)
InChIKeyDPNPNHRYHRZGNI-UHFFFAOYSA-N
MW322.33 g/mol
LogP5.47
Rot. Bonds3

About 1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea

1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 98000604) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID98000604
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H17F3N2O/c1-11(2)12-3-7-14(8-4-12)21-16(23)22-15-9-5-13(6-10-15)17(18,19)20/h3-11H,1-2H3,(H2,21,22,23)
InChIKeyDPNPNHRYHRZGNI-UHFFFAOYSA-N
XLogP5.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.33
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51983515
4-propan-2-yl-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 28639338
2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 51108589
(2R)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685800
(2S)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685798
N-propan-2-yl-4-[(4-propan-2-ylphenyl)carbamoylamino]benzamide
CID 17180586
1-(2-aminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63732530
(2-methyl-5-propan-2-ylphenyl) N-[4-(trifluoromethyl)phenyl]carbamate
CID 134150498
2-(4-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 42909302
1-(4-ethylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4111810
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 98000604) is 1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea is CC(C)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is DPNPNHRYHRZGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O/c1-11(2)12-3-7-14(8-4-12)21-16(23)22-15-9-5-13(6-10-15)17(18,19)20/h3-11H,1-2H3,(H2,21,22,23).
What are the key properties of 1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 322.33 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 98000604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).