1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea

C12H13ClF4N2O2 — CID 97248880

IUPAC1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea
SMILESO=C(NCCC(F)(F)F)NC[C@@H](O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H13ClF4N2O2/c13-8-2-1-7(5-9(8)14)10(20)6-19-11(21)18-4-3-12(15,16)17/h1-2,5,10,20H,3-4,6H2,(H2,18,19,21)/t10-/m1/s1
InChIKeyYDBUGGSAKVWFAE-SNVBAGLBSA-N
MW328.69 g/mol
LogP2.76
Rot. Bonds5

About 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea

1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea (PubChem CID 97248880) has the molecular formula C12H13ClF4N2O2 and a molecular weight of 328.69 g/mol. Its IUPAC name is 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea
PubChem CID97248880
Molecular FormulaC12H13ClF4N2O2
Molecular Weight328.69 g/mol
Exact Mass328.06
IUPAC Name1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea
SMILESO=C(NCCC(F)(F)F)NC[C@@H](O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H13ClF4N2O2/c13-8-2-1-7(5-9(8)14)10(20)6-19-11(21)18-4-3-12(15,16)17/h1-2,5,10,20H,3-4,6H2,(H2,18,19,21)/t10-/m1/s1
InChIKeyYDBUGGSAKVWFAE-SNVBAGLBSA-N
XLogP2.76
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.69
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea
CID 97248881
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea
CID 97328956
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97328923
1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)urea
CID 111483054
1-(4-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 62773520
1-(3,4-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 42959006
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(furan-2-yl)ethyl]urea
CID 97248748
1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 36512499
1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S,3R)-3-methylsulfanylcyclopentyl]urea
CID 97248868
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 129421908
[1-(4-chloro-3-fluorophenyl)-5,5,5-trifluoropentyl]hydrazine
CID 107997242
1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2-phenylethyl)urea
CID 38214845

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea (CID 97248880) is 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea is O=C(NCCC(F)(F)F)NC[C@@H](O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea?
The InChIKey is YDBUGGSAKVWFAE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13ClF4N2O2/c13-8-2-1-7(5-9(8)14)10(20)6-19-11(21)18-4-3-12(15,16)17/h1-2,5,10,20H,3-4,6H2,(H2,18,19,21)/t10-/m1/s1.
What are the key properties of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea?
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 328.69 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 97248880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).