[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamic acid

C17H12FN3O2 — CID 67269017

IUPAC[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamic acid
SMILESN#Cc1ccc(-c2ccc(CC(C#N)NC(=O)O)cc2)cc1F
InChIInChI=1S/C17H12FN3O2/c18-16-8-13(5-6-14(16)9-19)12-3-1-11(2-4-12)7-15(10-20)21-17(22)23/h1-6,8,15,21H,7H2,(H,22,23)
InChIKeyQRYQGTJUBBMEDT-UHFFFAOYSA-N
MW309.30 g/mol
LogP3.07
Rot. Bonds4

About [1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamic acid

[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamic acid (PubChem CID 67269017) has the molecular formula C17H12FN3O2 and a molecular weight of 309.30 g/mol. Its IUPAC name is [1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamic acid
PubChem CID67269017
Molecular FormulaC17H12FN3O2
Molecular Weight309.30 g/mol
Exact Mass309.09
IUPAC Name[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamic acid
SMILESN#Cc1ccc(-c2ccc(CC(C#N)NC(=O)O)cc2)cc1F
InChIInChI=1S/C17H12FN3O2/c18-16-8-13(5-6-14(16)9-19)12-3-1-11(2-4-12)7-15(10-20)21-17(22)23/h1-6,8,15,21H,7H2,(H,22,23)
InChIKeyQRYQGTJUBBMEDT-UHFFFAOYSA-N
XLogP3.07
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide
CID 86275613
methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66718448
4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile
CID 168820275
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130
(1R,2S,6R,7S)-N-[(1S)-2-[4-(4-cyano-3-fluorophenyl)phenyl]-1-(methylamino)ethyl]-7-fluoro-3-azabicyclo[4.1.0]heptane-2-carboxamide
CID 130281019
N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67268100
2-fluoro-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzonitrile
CID 14766020
2-fluoro-4-[4-[(Z)-4-fluorobut-3-enyl]phenyl]benzonitrile
CID 59077359
N-[(1S)-2-(4-bromophenyl)-1-cyanoethyl]acetamide
CID 132573784
2-fluoro-4-[3-(hydroxymethyl)phenyl]benzonitrile
CID 118042438
2-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethyl]benzonitrile
CID 58699248
(2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
CID 42641781

Frequently Asked Questions

What is the IUPAC name of [1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamic acid?
The IUPAC name of [1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamic acid (CID 67269017) is [1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamic acid.
What is the SMILES notation for [1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamic acid?
The canonical SMILES for [1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamic acid is N#Cc1ccc(-c2ccc(CC(C#N)NC(=O)O)cc2)cc1F.
What is the InChIKey of [1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamic acid?
The InChIKey is QRYQGTJUBBMEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O2/c18-16-8-13(5-6-14(16)9-19)12-3-1-11(2-4-12)7-15(10-20)21-17(22)23/h1-6,8,15,21H,7H2,(H,22,23).
What are the key properties of [1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamic acid?
[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamic acid has a molecular weight of 309.30 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 67269017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).