1-(3-cyanophenyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea

C16H13F2N3O2 — CID 111450124

IUPAC1-(3-cyanophenyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
SMILESN#Cc1cccc(NC(=O)NCC(O)c2c(F)cccc2F)c1
InChIInChI=1S/C16H13F2N3O2/c17-12-5-2-6-13(18)15(12)14(22)9-20-16(23)21-11-4-1-3-10(7-11)8-19/h1-7,14,22H,9H2,(H2,20,21,23)
InChIKeySAYHFGXMFDPQAO-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.69
Rot. Bonds4

About 1-(3-cyanophenyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea

1-(3-cyanophenyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea (PubChem CID 111450124) has the molecular formula C16H13F2N3O2 and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
PubChem CID111450124
Molecular FormulaC16H13F2N3O2
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name1-(3-cyanophenyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
SMILESN#Cc1cccc(NC(=O)NCC(O)c2c(F)cccc2F)c1
InChIInChI=1S/C16H13F2N3O2/c17-12-5-2-6-13(18)15(12)14(22)9-20-16(23)21-11-4-1-3-10(7-11)8-19/h1-7,14,22H,9H2,(H2,20,21,23)
InChIKeySAYHFGXMFDPQAO-UHFFFAOYSA-N
XLogP2.69
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-cyanophenyl)-3-(2-cyclopropyl-2-hydroxyethyl)urea
CID 55168466
1-(3-ethynylphenyl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 75877588
1-(4-cyanophenyl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 51724842
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(2-chloroethyl)-3-(3-cyanophenyl)urea
CID 11736224
1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea
CID 47070336
1-(3-cyanophenyl)-3-(3-fluoro-4-hydroxyphenyl)urea
CID 64780329
1-(3-cyanophenyl)-3-(3-hydroxypropyl)urea
CID 43428235
1-(3-fluorophenyl)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 94809233
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 79451080
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(2,5-dimethylphenyl)urea
CID 111452505

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea (CID 111450124) is 1-(3-cyanophenyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea is N#Cc1cccc(NC(=O)NCC(O)c2c(F)cccc2F)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea?
The InChIKey is SAYHFGXMFDPQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O2/c17-12-5-2-6-13(18)15(12)14(22)9-20-16(23)21-11-4-1-3-10(7-11)8-19/h1-7,14,22H,9H2,(H2,20,21,23).
What are the key properties of 1-(3-cyanophenyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea?
1-(3-cyanophenyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea has a molecular weight of 317.30 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea is sourced from PubChem (CID 111450124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).