3-[4-chloro-3-(difluoromethoxy)phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea

C13H17ClF2N2O3 — CID 75505419

IUPAC3-[4-chloro-3-(difluoromethoxy)phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea
SMILESCC(C)N(CCO)C(=O)Nc1ccc(Cl)c(OC(F)F)c1
InChIInChI=1S/C13H17ClF2N2O3/c1-8(2)18(5-6-19)13(20)17-9-3-4-10(14)11(7-9)21-12(15)16/h3-4,7-8,12,19H,5-6H2,1-2H3,(H,17,20)
InChIKeyQQEAWPXXMHENEU-UHFFFAOYSA-N
MW322.74 g/mol
LogP3.18
Rot. Bonds6

About 3-[4-chloro-3-(difluoromethoxy)phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea

3-[4-chloro-3-(difluoromethoxy)phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea (PubChem CID 75505419) has the molecular formula C13H17ClF2N2O3 and a molecular weight of 322.74 g/mol. Its IUPAC name is 3-[4-chloro-3-(difluoromethoxy)phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name3-[4-chloro-3-(difluoromethoxy)phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea
PubChem CID75505419
Molecular FormulaC13H17ClF2N2O3
Molecular Weight322.74 g/mol
Exact Mass322.09
IUPAC Name3-[4-chloro-3-(difluoromethoxy)phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea
SMILESCC(C)N(CCO)C(=O)Nc1ccc(Cl)c(OC(F)F)c1
InChIInChI=1S/C13H17ClF2N2O3/c1-8(2)18(5-6-19)13(20)17-9-3-4-10(14)11(7-9)21-12(15)16/h3-4,7-8,12,19H,5-6H2,1-2H3,(H,17,20)
InChIKeyQQEAWPXXMHENEU-UHFFFAOYSA-N
XLogP3.18
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(difluoromethoxy)-4-methylphenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea
CID 75521625
3-[4-chloro-3-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 75451514
N-[4-chloro-3-(difluoromethoxy)phenyl]-2-(dimethylamino)acetamide
CID 86805225
5-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653024
3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122089193
1-(2-hydroxyethyl)-1-propan-2-yl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 75521639
2-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120977324
N-[4-chloro-3-(difluoromethoxy)phenyl]-3-hydroxy-4-methylpiperidine-1-carboxamide
CID 110021826
N-[4-chloro-3-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75451518
3-[3-chloro-4-(difluoromethoxy)phenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea
CID 111790548
3-amino-N-[4-chloro-3-(difluoromethoxy)phenyl]pyrazine-2-carboxamide
CID 75475805
methyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate
CID 60970548

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(difluoromethoxy)phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea?
The IUPAC name of 3-[4-chloro-3-(difluoromethoxy)phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea (CID 75505419) is 3-[4-chloro-3-(difluoromethoxy)phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea.
What is the SMILES notation for 3-[4-chloro-3-(difluoromethoxy)phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea?
The canonical SMILES for 3-[4-chloro-3-(difluoromethoxy)phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea is CC(C)N(CCO)C(=O)Nc1ccc(Cl)c(OC(F)F)c1.
What is the InChIKey of 3-[4-chloro-3-(difluoromethoxy)phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea?
The InChIKey is QQEAWPXXMHENEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N2O3/c1-8(2)18(5-6-19)13(20)17-9-3-4-10(14)11(7-9)21-12(15)16/h3-4,7-8,12,19H,5-6H2,1-2H3,(H,17,20).
What are the key properties of 3-[4-chloro-3-(difluoromethoxy)phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea?
3-[4-chloro-3-(difluoromethoxy)phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea has a molecular weight of 322.74 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(difluoromethoxy)phenyl]-1-(2-hydroxyethyl)-1-propan-2-ylurea is sourced from PubChem (CID 75505419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).