1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3-fluoropropyl)urea

C12H15ClF2N2O2 — CID 75435573

IUPAC1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3-fluoropropyl)urea
SMILESO=C(NCCCF)NCC(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClF2N2O2/c13-9-3-2-8(6-10(9)15)11(18)7-17-12(19)16-5-1-4-14/h2-3,6,11,18H,1,4-5,7H2,(H2,16,17,19)
InChIKeyHALGJIMDUNSVEB-UHFFFAOYSA-N
MW292.71 g/mol
LogP2.17
Rot. Bonds6

About 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3-fluoropropyl)urea

1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3-fluoropropyl)urea (PubChem CID 75435573) has the molecular formula C12H15ClF2N2O2 and a molecular weight of 292.71 g/mol. Its IUPAC name is 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3-fluoropropyl)urea.

Molecular Properties

Compound Name1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3-fluoropropyl)urea
PubChem CID75435573
Molecular FormulaC12H15ClF2N2O2
Molecular Weight292.71 g/mol
Exact Mass292.08
IUPAC Name1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3-fluoropropyl)urea
SMILESO=C(NCCCF)NCC(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClF2N2O2/c13-9-3-2-8(6-10(9)15)11(18)7-17-12(19)16-5-1-4-14/h2-3,6,11,18H,1,4-5,7H2,(H2,16,17,19)
InChIKeyHALGJIMDUNSVEB-UHFFFAOYSA-N
XLogP2.17
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.71
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3-fluoropropyl)urea?
The IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3-fluoropropyl)urea (CID 75435573) is 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3-fluoropropyl)urea.
What is the SMILES notation for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3-fluoropropyl)urea?
The canonical SMILES for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3-fluoropropyl)urea is O=C(NCCCF)NCC(O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3-fluoropropyl)urea?
The InChIKey is HALGJIMDUNSVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2N2O2/c13-9-3-2-8(6-10(9)15)11(18)7-17-12(19)16-5-1-4-14/h2-3,6,11,18H,1,4-5,7H2,(H2,16,17,19).
What are the key properties of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3-fluoropropyl)urea?
1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3-fluoropropyl)urea has a molecular weight of 292.71 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3-fluoropropyl)urea is sourced from PubChem (CID 75435573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).