1-[4-cyano-3-(trifluoromethoxy)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea

C14H12F5N3O2 — CID 167820267

IUPAC1-[4-cyano-3-(trifluoromethoxy)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
SMILESN#Cc1ccc(NC(=O)NCCC2CC2(F)F)cc1OC(F)(F)F
InChIInChI=1S/C14H12F5N3O2/c15-13(16)6-9(13)3-4-21-12(23)22-10-2-1-8(7-20)11(5-10)24-14(17,18)19/h1-2,5,9H,3-4,6H2,(H2,21,22,23)
InChIKeyUJEDNMNWQYQJNC-UHFFFAOYSA-N
MW349.26 g/mol
LogP3.62
Rot. Bonds5

About 1-[4-cyano-3-(trifluoromethoxy)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea

1-[4-cyano-3-(trifluoromethoxy)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea (PubChem CID 167820267) has the molecular formula C14H12F5N3O2 and a molecular weight of 349.26 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethoxy)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethoxy)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
PubChem CID167820267
Molecular FormulaC14H12F5N3O2
Molecular Weight349.26 g/mol
Exact Mass349.08
IUPAC Name1-[4-cyano-3-(trifluoromethoxy)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
SMILESN#Cc1ccc(NC(=O)NCCC2CC2(F)F)cc1OC(F)(F)F
InChIInChI=1S/C14H12F5N3O2/c15-13(16)6-9(13)3-4-21-12(23)22-10-2-1-8(7-20)11(5-10)24-14(17,18)19/h1-2,5,9H,3-4,6H2,(H2,21,22,23)
InChIKeyUJEDNMNWQYQJNC-UHFFFAOYSA-N
XLogP3.62
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
CID 136554205
4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile
CID 171028569
2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid
CID 139384568
4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid
CID 107792046
4-cyano-3-(trifluoromethoxy)benzoyl chloride
CID 171028559
(2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 125141428
3-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 107336642
N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 100750476
1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea
CID 18753317
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea
CID 154749442
(2R)-3-bromo-N-(4-cyano-3-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 167451822
1-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122092750

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethoxy)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
The IUPAC name of 1-[4-cyano-3-(trifluoromethoxy)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea (CID 167820267) is 1-[4-cyano-3-(trifluoromethoxy)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethoxy)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethoxy)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea is N#Cc1ccc(NC(=O)NCCC2CC2(F)F)cc1OC(F)(F)F.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethoxy)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
The InChIKey is UJEDNMNWQYQJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5N3O2/c15-13(16)6-9(13)3-4-21-12(23)22-10-2-1-8(7-20)11(5-10)24-14(17,18)19/h1-2,5,9H,3-4,6H2,(H2,21,22,23).
What are the key properties of 1-[4-cyano-3-(trifluoromethoxy)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea?
1-[4-cyano-3-(trifluoromethoxy)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea has a molecular weight of 349.26 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethoxy)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea is sourced from PubChem (CID 167820267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).