1-(3-chloro-2-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea

C13H16ClFN2O3 — CID 110936276

IUPAC1-(3-chloro-2-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
SMILESO=C(NCC1(O)CCOCC1)Nc1cccc(Cl)c1F
InChIInChI=1S/C13H16ClFN2O3/c14-9-2-1-3-10(11(9)15)17-12(18)16-8-13(19)4-6-20-7-5-13/h1-3,19H,4-8H2,(H2,16,17,18)
InChIKeyDMYBMJRPUXYCGS-UHFFFAOYSA-N
MW302.73 g/mol
LogP2.14
Rot. Bonds3

About 1-(3-chloro-2-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea

1-(3-chloro-2-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea (PubChem CID 110936276) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
PubChem CID110936276
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name1-(3-chloro-2-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
SMILESO=C(NCC1(O)CCOCC1)Nc1cccc(Cl)c1F
InChIInChI=1S/C13H16ClFN2O3/c14-9-2-1-3-10(11(9)15)17-12(18)16-8-13(19)4-6-20-7-5-13/h1-3,19H,4-8H2,(H2,16,17,18)
InChIKeyDMYBMJRPUXYCGS-UHFFFAOYSA-N
XLogP2.14
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-difluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936339
1-(2,3-dichlorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936237
4-(aminomethyl)-N-(3-chloro-2-fluorophenyl)oxane-4-carboxamide
CID 115438956
1-(3-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115584044
2,6-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 103849383
2-fluoro-6-hydroxy-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 104919925
1-[[(3R)-3-hydroxyoxolan-3-yl]methyl]-3-(2-methylphenyl)urea
CID 129397872
1-(3-chloro-2-methoxyphenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103686
1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 78929604
2-[1-[(3-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]acetic acid
CID 79845572
1-(3-chloro-2-fluorophenyl)-3-[2-(oxan-3-yl)ethyl]urea
CID 118771660
1-[[(3R)-3-hydroxyoxolan-3-yl]methyl]-3-phenylurea
CID 129397628

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea (CID 110936276) is 1-(3-chloro-2-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea is O=C(NCC1(O)CCOCC1)Nc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea?
The InChIKey is DMYBMJRPUXYCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c14-9-2-1-3-10(11(9)15)17-12(18)16-8-13(19)4-6-20-7-5-13/h1-3,19H,4-8H2,(H2,16,17,18).
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea?
1-(3-chloro-2-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea has a molecular weight of 302.73 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea is sourced from PubChem (CID 110936276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).