1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea

C16H12F6N2O2 — CID 139246694

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccccc1CO
InChIInChI=1S/C16H12F6N2O2/c17-15(18,19)10-5-11(16(20,21)22)7-12(6-10)23-14(26)24-13-4-2-1-3-9(13)8-25/h1-7,25H,8H2,(H2,23,24,26)
InChIKeyOANARORNMDUXQF-UHFFFAOYSA-N
MW378.27 g/mol
LogP4.86
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea (PubChem CID 139246694) has the molecular formula C16H12F6N2O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea
PubChem CID139246694
Molecular FormulaC16H12F6N2O2
Molecular Weight378.27 g/mol
Exact Mass378.08
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccccc1CO
InChIInChI=1S/C16H12F6N2O2/c17-15(18,19)10-5-11(16(20,21)22)7-12(6-10)23-14(26)24-13-4-2-1-3-9(13)8-25/h1-7,25H,8H2,(H2,23,24,26)
InChIKeyOANARORNMDUXQF-UHFFFAOYSA-N
XLogP4.86
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
1-(4-fluorophenyl)-3-[2-(hydroxymethyl)phenyl]urea
CID 61497811
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyphenyl)acetamide
CID 60620663
1-(3-chlorophenyl)-3-[2-(hydroxymethyl)phenyl]urea
CID 4169533
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-bromophenyl)ethyl]urea
CID 108900585
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
1-(2-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2421688
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 108897036
N'-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-chlorophenyl)methyl]oxamide
CID 108506154
2,2-difluoro-N-[2-(hydroxymethyl)phenyl]acetamide
CID 103513898
1-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylurea
CID 108865005

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea (CID 139246694) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccccc1CO.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea?
The InChIKey is OANARORNMDUXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N2O2/c17-15(18,19)10-5-11(16(20,21)22)7-12(6-10)23-14(26)24-13-4-2-1-3-9(13)8-25/h1-7,25H,8H2,(H2,23,24,26).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea has a molecular weight of 378.27 g/mol, XLogP of 4.86, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 139246694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).