phenyl N-[3-(2-cyclopropylethynyl)-4-(difluoromethoxy)phenyl]carbamate

C19H15F2NO3 — CID 172555143

IUPACphenyl N-[3-(2-cyclopropylethynyl)-4-(difluoromethoxy)phenyl]carbamate
SMILESO=C(Nc1ccc(OC(F)F)c(C#CC2CC2)c1)Oc1ccccc1
InChIInChI=1S/C19H15F2NO3/c20-18(21)25-17-11-10-15(12-14(17)9-8-13-6-7-13)22-19(23)24-16-4-2-1-3-5-16/h1-5,10-13,18H,6-7H2,(H,22,23)
InChIKeyFATHTIHQKIJLAJ-UHFFFAOYSA-N
MW343.33 g/mol
LogP4.66
Rot. Bonds4

About phenyl N-[3-(2-cyclopropylethynyl)-4-(difluoromethoxy)phenyl]carbamate

phenyl N-[3-(2-cyclopropylethynyl)-4-(difluoromethoxy)phenyl]carbamate (PubChem CID 172555143) has the molecular formula C19H15F2NO3 and a molecular weight of 343.33 g/mol. Its IUPAC name is phenyl N-[3-(2-cyclopropylethynyl)-4-(difluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[3-(2-cyclopropylethynyl)-4-(difluoromethoxy)phenyl]carbamate
PubChem CID172555143
Molecular FormulaC19H15F2NO3
Molecular Weight343.33 g/mol
Exact Mass343.10
IUPAC Namephenyl N-[3-(2-cyclopropylethynyl)-4-(difluoromethoxy)phenyl]carbamate
SMILESO=C(Nc1ccc(OC(F)F)c(C#CC2CC2)c1)Oc1ccccc1
InChIInChI=1S/C19H15F2NO3/c20-18(21)25-17-11-10-15(12-14(17)9-8-13-6-7-13)22-19(23)24-16-4-2-1-3-5-16/h1-5,10-13,18H,6-7H2,(H,22,23)
InChIKeyFATHTIHQKIJLAJ-UHFFFAOYSA-N
XLogP4.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze phenyl N-[3-(2-cyclopropylethynyl)-4-(difluoromethoxy)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl N-[5-(2-cyclopropylethynyl)-6-(1,1-difluoroethyl)-3-pyridinyl]carbamate
CID 176654544
phenyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 61215909
phenyl N-(3-hydroxy-4-methoxyphenyl)carbamate
CID 60637496
phenyl N-(3-methyl-4-phenoxyphenyl)carbamate
CID 139442804
phenyl N-(4-methoxy-3-nitrophenyl)carbamate
CID 12877201
phenyl N-(4-cyclohexylphenyl)carbamate
CID 176960399
phenyl N-[4-chloro-3-(trifluoromethoxy)phenyl]carbamate
CID 118233955
phenyl N-(4-carbamoylphenyl)carbamate
CID 60631229
phenyl N-(4-iodophenyl)carbamate
CID 73442286
phenyl N-[4-(1-fluorocyclopropyl)phenyl]carbamate
CID 169322843
3-(2-cyclopropylethynyl)-4-fluoro-N-methyl-N-(N'-methylcarbamimidoyl)benzamide;difluoromethoxybenzene
CID 145483152
phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate
CID 172555120

Frequently Asked Questions

What is the IUPAC name of phenyl N-[3-(2-cyclopropylethynyl)-4-(difluoromethoxy)phenyl]carbamate?
The IUPAC name of phenyl N-[3-(2-cyclopropylethynyl)-4-(difluoromethoxy)phenyl]carbamate (CID 172555143) is phenyl N-[3-(2-cyclopropylethynyl)-4-(difluoromethoxy)phenyl]carbamate.
What is the SMILES notation for phenyl N-[3-(2-cyclopropylethynyl)-4-(difluoromethoxy)phenyl]carbamate?
The canonical SMILES for phenyl N-[3-(2-cyclopropylethynyl)-4-(difluoromethoxy)phenyl]carbamate is O=C(Nc1ccc(OC(F)F)c(C#CC2CC2)c1)Oc1ccccc1.
What is the InChIKey of phenyl N-[3-(2-cyclopropylethynyl)-4-(difluoromethoxy)phenyl]carbamate?
The InChIKey is FATHTIHQKIJLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO3/c20-18(21)25-17-11-10-15(12-14(17)9-8-13-6-7-13)22-19(23)24-16-4-2-1-3-5-16/h1-5,10-13,18H,6-7H2,(H,22,23).
What are the key properties of phenyl N-[3-(2-cyclopropylethynyl)-4-(difluoromethoxy)phenyl]carbamate?
phenyl N-[3-(2-cyclopropylethynyl)-4-(difluoromethoxy)phenyl]carbamate has a molecular weight of 343.33 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[3-(2-cyclopropylethynyl)-4-(difluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 172555143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).