1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(7-hydroxynaphthalen-1-yl)urea

C18H12ClF3N2O2 — CID 54581583

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(7-hydroxynaphthalen-1-yl)urea
SMILESO=C(Nc1ccc(Cl)cc1C(F)(F)F)Nc1cccc2ccc(O)cc12
InChIInChI=1S/C18H12ClF3N2O2/c19-11-5-7-16(14(8-11)18(20,21)22)24-17(26)23-15-3-1-2-10-4-6-12(25)9-13(10)15/h1-9,25H,(H2,23,24,26)
InChIKeyVPVNIJZYNPZHMR-UHFFFAOYSA-N
MW380.75 g/mol
LogP5.86
Rot. Bonds2

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(7-hydroxynaphthalen-1-yl)urea

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(7-hydroxynaphthalen-1-yl)urea (PubChem CID 54581583) has the molecular formula C18H12ClF3N2O2 and a molecular weight of 380.75 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(7-hydroxynaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(7-hydroxynaphthalen-1-yl)urea
PubChem CID54581583
Molecular FormulaC18H12ClF3N2O2
Molecular Weight380.75 g/mol
Exact Mass380.05
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(7-hydroxynaphthalen-1-yl)urea
SMILESO=C(Nc1ccc(Cl)cc1C(F)(F)F)Nc1cccc2ccc(O)cc12
InChIInChI=1S/C18H12ClF3N2O2/c19-11-5-7-16(14(8-11)18(20,21)22)24-17(26)23-15-3-1-2-10-4-6-12(25)9-13(10)15/h1-9,25H,(H2,23,24,26)
InChIKeyVPVNIJZYNPZHMR-UHFFFAOYSA-N
XLogP5.86
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.75
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(7-hydroxynaphthalen-1-yl)urea?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(7-hydroxynaphthalen-1-yl)urea (CID 54581583) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(7-hydroxynaphthalen-1-yl)urea.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(7-hydroxynaphthalen-1-yl)urea?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(7-hydroxynaphthalen-1-yl)urea is O=C(Nc1ccc(Cl)cc1C(F)(F)F)Nc1cccc2ccc(O)cc12.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(7-hydroxynaphthalen-1-yl)urea?
The InChIKey is VPVNIJZYNPZHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2/c19-11-5-7-16(14(8-11)18(20,21)22)24-17(26)23-15-3-1-2-10-4-6-12(25)9-13(10)15/h1-9,25H,(H2,23,24,26).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(7-hydroxynaphthalen-1-yl)urea?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(7-hydroxynaphthalen-1-yl)urea has a molecular weight of 380.75 g/mol, XLogP of 5.86, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(7-hydroxynaphthalen-1-yl)urea is sourced from PubChem (CID 54581583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).