1-(3-chloro-2-fluorophenyl)-3-[2-(oxan-3-yl)ethyl]urea

C14H18ClFN2O2 — CID 118771660

IUPAC1-(3-chloro-2-fluorophenyl)-3-[2-(oxan-3-yl)ethyl]urea
SMILESO=C(NCCC1CCCOC1)Nc1cccc(Cl)c1F
InChIInChI=1S/C14H18ClFN2O2/c15-11-4-1-5-12(13(11)16)18-14(19)17-7-6-10-3-2-8-20-9-10/h1,4-5,10H,2-3,6-9H2,(H2,17,18,19)
InChIKeyBUAXNOPVBXQPEX-UHFFFAOYSA-N
MW300.76 g/mol
LogP3.42
Rot. Bonds4

About 1-(3-chloro-2-fluorophenyl)-3-[2-(oxan-3-yl)ethyl]urea

1-(3-chloro-2-fluorophenyl)-3-[2-(oxan-3-yl)ethyl]urea (PubChem CID 118771660) has the molecular formula C14H18ClFN2O2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3-[2-(oxan-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3-[2-(oxan-3-yl)ethyl]urea
PubChem CID118771660
Molecular FormulaC14H18ClFN2O2
Molecular Weight300.76 g/mol
Exact Mass300.10
IUPAC Name1-(3-chloro-2-fluorophenyl)-3-[2-(oxan-3-yl)ethyl]urea
SMILESO=C(NCCC1CCCOC1)Nc1cccc(Cl)c1F
InChIInChI=1S/C14H18ClFN2O2/c15-11-4-1-5-12(13(11)16)18-14(19)17-7-6-10-3-2-8-20-9-10/h1,4-5,10H,2-3,6-9H2,(H2,17,18,19)
InChIKeyBUAXNOPVBXQPEX-UHFFFAOYSA-N
XLogP3.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-difluorophenyl)-3-[2-[(3R)-oxan-3-yl]ethyl]urea
CID 125159828
1-[2-[(3S)-oxan-3-yl]ethyl]-3-(2,3,5-trifluorophenyl)urea
CID 125177285
1-(3-chlorophenyl)-3-[2-(oxan-3-yl)ethyl]urea
CID 118782410
1-(2-cyclohexylethyl)-3-(2,3-dichlorophenyl)urea
CID 108888463
1-(3-chloro-2-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936276
1-(3-chloro-2-fluorophenyl)-3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 118774897
1-(2-chlorophenyl)-3-(2-piperidin-3-ylethyl)urea
CID 63628893
1-(2-cyclohexylethyl)-3-naphthalen-1-ylurea
CID 108888599
1-(3-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115584044
1-(2-fluorophenyl)-3-(2-piperidin-3-ylethyl)urea
CID 60895338
1-(2-cyclohexylethyl)-3-(2-hydroxyphenyl)urea
CID 108888519
N-(2,6-difluorophenyl)-2-(oxan-3-yl)acetamide
CID 110865266

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-[2-(oxan-3-yl)ethyl]urea?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-[2-(oxan-3-yl)ethyl]urea (CID 118771660) is 1-(3-chloro-2-fluorophenyl)-3-[2-(oxan-3-yl)ethyl]urea.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3-[2-(oxan-3-yl)ethyl]urea?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3-[2-(oxan-3-yl)ethyl]urea is O=C(NCCC1CCCOC1)Nc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3-[2-(oxan-3-yl)ethyl]urea?
The InChIKey is BUAXNOPVBXQPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O2/c15-11-4-1-5-12(13(11)16)18-14(19)17-7-6-10-3-2-8-20-9-10/h1,4-5,10H,2-3,6-9H2,(H2,17,18,19).
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3-[2-(oxan-3-yl)ethyl]urea?
1-(3-chloro-2-fluorophenyl)-3-[2-(oxan-3-yl)ethyl]urea has a molecular weight of 300.76 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-3-[2-(oxan-3-yl)ethyl]urea is sourced from PubChem (CID 118771660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).