1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide

C12H11FN2O — CID 80598717

IUPAC1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
SMILESN#CC1(C(=O)NCc2cccc(F)c2)CC1
InChIInChI=1S/C12H11FN2O/c13-10-3-1-2-9(6-10)7-15-11(16)12(8-14)4-5-12/h1-3,6H,4-5,7H2,(H,15,16)
InChIKeyXVJZRXIEDIAEAK-UHFFFAOYSA-N
MW218.23 g/mol
LogP1.75
Rot. Bonds3

About 1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide

1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide (PubChem CID 80598717) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is 1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
PubChem CID80598717
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC Name1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
SMILESN#CC1(C(=O)NCc2cccc(F)c2)CC1
InChIInChI=1S/C12H11FN2O/c13-10-3-1-2-9(6-10)7-15-11(16)12(8-14)4-5-12/h1-3,6H,4-5,7H2,(H,15,16)
InChIKeyXVJZRXIEDIAEAK-UHFFFAOYSA-N
XLogP1.75
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide
CID 80591814
1-cyano-N-[(4-ethylphenyl)methyl]cyclopropane-1-carboxamide
CID 106899829
N-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide
CID 55071184
N-[(3-fluorophenyl)methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110907192
1-cyano-N-[[3-(phenylmethoxymethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 51090126
1-cyano-N-[(3-methoxyphenyl)methyl]cyclopentane-1-carboxamide
CID 47117713
methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184452
1-carbamothioyl-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80592746
2,2-dichloro-N-[(3-fluorophenyl)methyl]-1-methylcyclopropane-1-carboxamide
CID 46447833
4-ethyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
CID 63127725
2-[(3-fluorophenyl)methylcarbamoylamino]acetic acid
CID 16780933
1-cyano-N-[(4-cyanophenyl)methyl]cyclohexane-1-carboxamide
CID 61461994

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide (CID 80598717) is 1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide is N#CC1(C(=O)NCc2cccc(F)c2)CC1.
What is the InChIKey of 1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide?
The InChIKey is XVJZRXIEDIAEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O/c13-10-3-1-2-9(6-10)7-15-11(16)12(8-14)4-5-12/h1-3,6H,4-5,7H2,(H,15,16).
What are the key properties of 1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide?
1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide has a molecular weight of 218.23 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80598717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).