1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(furan-2-ylmethyl)urea

C13H10ClF3N2O2 — CID 4639648

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(furan-2-ylmethyl)urea
SMILESO=C(NCc1ccco1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O2/c14-8-3-4-11(10(6-8)13(15,16)17)19-12(20)18-7-9-2-1-5-21-9/h1-6H,7H2,(H2,18,19,20)
InChIKeySXTJDCAFBUAELH-UHFFFAOYSA-N
MW318.68 g/mol
LogP4.27
Rot. Bonds3

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(furan-2-ylmethyl)urea

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(furan-2-ylmethyl)urea (PubChem CID 4639648) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(furan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(furan-2-ylmethyl)urea
PubChem CID4639648
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(furan-2-ylmethyl)urea
SMILESO=C(NCc1ccco1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O2/c14-8-3-4-11(10(6-8)13(15,16)17)19-12(20)18-7-9-2-1-5-21-9/h1-6H,7H2,(H2,18,19,20)
InChIKeySXTJDCAFBUAELH-UHFFFAOYSA-N
XLogP4.27
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(furan-2-ylmethyl)urea?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(furan-2-ylmethyl)urea (CID 4639648) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(furan-2-ylmethyl)urea.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(furan-2-ylmethyl)urea?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(furan-2-ylmethyl)urea is O=C(NCc1ccco1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(furan-2-ylmethyl)urea?
The InChIKey is SXTJDCAFBUAELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c14-8-3-4-11(10(6-8)13(15,16)17)19-12(20)18-7-9-2-1-5-21-9/h1-6H,7H2,(H2,18,19,20).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(furan-2-ylmethyl)urea?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(furan-2-ylmethyl)urea has a molecular weight of 318.68 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(furan-2-ylmethyl)urea is sourced from PubChem (CID 4639648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).