1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea

C16H12ClFN2O — CID 90552840

IUPAC1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea
SMILESO=C(NCC#Cc1cccc(Cl)c1)Nc1ccccc1F
InChIInChI=1S/C16H12ClFN2O/c17-13-7-3-5-12(11-13)6-4-10-19-16(21)20-15-9-2-1-8-14(15)18/h1-3,5,7-9,11H,10H2,(H2,19,20,21)
InChIKeyBDPSCTFWIXZCKP-UHFFFAOYSA-N
MW302.74 g/mol
LogP3.65
Rot. Bonds2

About 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea

1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea (PubChem CID 90552840) has the molecular formula C16H12ClFN2O and a molecular weight of 302.74 g/mol. Its IUPAC name is 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea
PubChem CID90552840
Molecular FormulaC16H12ClFN2O
Molecular Weight302.74 g/mol
Exact Mass302.06
IUPAC Name1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea
SMILESO=C(NCC#Cc1cccc(Cl)c1)Nc1ccccc1F
InChIInChI=1S/C16H12ClFN2O/c17-13-7-3-5-12(11-13)6-4-10-19-16(21)20-15-9-2-1-8-14(15)18/h1-3,5,7-9,11H,10H2,(H2,19,20,21)
InChIKeyBDPSCTFWIXZCKP-UHFFFAOYSA-N
XLogP3.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553779
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea
CID 90552831
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3-methoxyphenyl)urea
CID 90552806
2-amino-N-[3-(3-chlorophenyl)prop-2-ynyl]acetamide
CID 114777655
1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553777
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide
CID 90548377
1-[(2,4-dichlorophenyl)methyl]-3-(2-fluorophenyl)urea
CID 47103647
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide
CID 90548362
2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
CID 90548408
1-(2-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553780
4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide
CID 90548493
ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate
CID 90548374

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea (CID 90552840) is 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea is O=C(NCC#Cc1cccc(Cl)c1)Nc1ccccc1F.
What is the InChIKey of 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea?
The InChIKey is BDPSCTFWIXZCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O/c17-13-7-3-5-12(11-13)6-4-10-19-16(21)20-15-9-2-1-8-14(15)18/h1-3,5,7-9,11H,10H2,(H2,19,20,21).
What are the key properties of 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea?
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea has a molecular weight of 302.74 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 90552840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).