[(E)-2-[(4-cyano-3-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate

C12H10F2N2O3 — CID 175410716

IUPAC[(E)-2-[(4-cyano-3-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate
SMILESN#Cc1ccc(OC/C(=C\F)COC(N)=O)cc1F
InChIInChI=1S/C12H10F2N2O3/c13-4-8(7-19-12(16)17)6-18-10-2-1-9(5-15)11(14)3-10/h1-4H,6-7H2,(H2,16,17)/b8-4+
InChIKeyLRNARQFJZWIBLA-XBXARRHUSA-N
MW268.22 g/mol
LogP2.02
Rot. Bonds5

About [(E)-2-[(4-cyano-3-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate

[(E)-2-[(4-cyano-3-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate (PubChem CID 175410716) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is [(E)-2-[(4-cyano-3-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate.

Molecular Properties

Compound Name[(E)-2-[(4-cyano-3-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate
PubChem CID175410716
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name[(E)-2-[(4-cyano-3-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate
SMILESN#Cc1ccc(OC/C(=C\F)COC(N)=O)cc1F
InChIInChI=1S/C12H10F2N2O3/c13-4-8(7-19-12(16)17)6-18-10-2-1-9(5-15)11(14)3-10/h1-4H,6-7H2,(H2,16,17)/b8-4+
InChIKeyLRNARQFJZWIBLA-XBXARRHUSA-N
XLogP2.02
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate
CID 175410754
4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile
CID 113241516
2-(4-cyano-3-fluorophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 78952816
4-[2-(3-chlorophenyl)-2-oxoethoxy]-2-fluorobenzonitrile
CID 78952755
2-fluoro-4-(2-morpholin-4-yl-2-oxoethoxy)benzonitrile
CID 78952730
4-[2-(5-bromothiophen-2-yl)-2-oxoethoxy]-2-fluorobenzonitrile
CID 78952740
2-fluoro-4-(3-hydroxypropoxy)benzonitrile
CID 78961235
N-(2-chlorophenyl)-2-(4-cyano-3-fluorophenoxy)acetamide
CID 78952552
2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460804
2-(4-cyano-3-fluorophenoxy)propanoic acid
CID 22610140
N-[4-[2-(4-cyano-3-fluorophenoxy)acetyl]phenyl]propanamide
CID 122134917
2-amino-6-[(4-cyano-3-fluorophenoxy)methyl]benzoic acid
CID 104825540

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(4-cyano-3-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate?
The IUPAC name of [(E)-2-[(4-cyano-3-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate (CID 175410716) is [(E)-2-[(4-cyano-3-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate.
What is the SMILES notation for [(E)-2-[(4-cyano-3-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate?
The canonical SMILES for [(E)-2-[(4-cyano-3-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate is N#Cc1ccc(OC/C(=C\F)COC(N)=O)cc1F.
What is the InChIKey of [(E)-2-[(4-cyano-3-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate?
The InChIKey is LRNARQFJZWIBLA-XBXARRHUSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c13-4-8(7-19-12(16)17)6-18-10-2-1-9(5-15)11(14)3-10/h1-4H,6-7H2,(H2,16,17)/b8-4+.
What are the key properties of [(E)-2-[(4-cyano-3-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate?
[(E)-2-[(4-cyano-3-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate has a molecular weight of 268.22 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(4-cyano-3-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate is sourced from PubChem (CID 175410716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).