5-[(E)-3-(ethylamino)-2-methylbut-1-enyl]-2-fluorobenzonitrile

C14H17FN2 — CID 114018091

IUPAC5-[(E)-3-(ethylamino)-2-methylbut-1-enyl]-2-fluorobenzonitrile
SMILESCCNC(C)/C(C)=C/c1ccc(F)c(C#N)c1
InChIInChI=1S/C14H17FN2/c1-4-17-11(3)10(2)7-12-5-6-14(15)13(8-12)9-16/h5-8,11,17H,4H2,1-3H3/b10-7+
InChIKeyZAQIOZGSYMVJIW-JXMROGBWSA-N
MW232.30 g/mol
LogP3.10
Rot. Bonds4

About 5-[(E)-3-(ethylamino)-2-methylbut-1-enyl]-2-fluorobenzonitrile

5-[(E)-3-(ethylamino)-2-methylbut-1-enyl]-2-fluorobenzonitrile (PubChem CID 114018091) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 5-[(E)-3-(ethylamino)-2-methylbut-1-enyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(E)-3-(ethylamino)-2-methylbut-1-enyl]-2-fluorobenzonitrile
PubChem CID114018091
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Name5-[(E)-3-(ethylamino)-2-methylbut-1-enyl]-2-fluorobenzonitrile
SMILESCCNC(C)/C(C)=C/c1ccc(F)c(C#N)c1
InChIInChI=1S/C14H17FN2/c1-4-17-11(3)10(2)7-12-5-6-14(15)13(8-12)9-16/h5-8,11,17H,4H2,1-3H3/b10-7+
InChIKeyZAQIOZGSYMVJIW-JXMROGBWSA-N
XLogP3.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-[(Z)-3-hydroxy-2-methylprop-1-enyl]benzonitrile
CID 107937049
5-[(Z)-2-(chloromethyl)but-1-enyl]-2-fluorobenzonitrile
CID 107937052
(E)-4-(4-fluoro-3-nitrophenyl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093589
2-(3-cyano-4-fluorophenyl)-2-(ethylamino)acetamide
CID 107936380
(E)-4-(4-bromo-2-fluorophenyl)-N-ethyl-3-methylbut-3-en-2-amine
CID 103093212
(E)-4-(4-fluoro-3-methylphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103093183
(E)-4-(3-fluorophenyl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093795
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
3-(3-cyano-4-fluorophenyl)prop-2-enoic acid
CID 53401702
3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide
CID 120664948
2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 107880125
(E)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-N,3-dimethylbut-3-en-2-amine
CID 103092888

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(ethylamino)-2-methylbut-1-enyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(E)-3-(ethylamino)-2-methylbut-1-enyl]-2-fluorobenzonitrile (CID 114018091) is 5-[(E)-3-(ethylamino)-2-methylbut-1-enyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(E)-3-(ethylamino)-2-methylbut-1-enyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(E)-3-(ethylamino)-2-methylbut-1-enyl]-2-fluorobenzonitrile is CCNC(C)/C(C)=C/c1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[(E)-3-(ethylamino)-2-methylbut-1-enyl]-2-fluorobenzonitrile?
The InChIKey is ZAQIOZGSYMVJIW-JXMROGBWSA-N. The full InChI is InChI=1S/C14H17FN2/c1-4-17-11(3)10(2)7-12-5-6-14(15)13(8-12)9-16/h5-8,11,17H,4H2,1-3H3/b10-7+.
What are the key properties of 5-[(E)-3-(ethylamino)-2-methylbut-1-enyl]-2-fluorobenzonitrile?
5-[(E)-3-(ethylamino)-2-methylbut-1-enyl]-2-fluorobenzonitrile has a molecular weight of 232.30 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(ethylamino)-2-methylbut-1-enyl]-2-fluorobenzonitrile is sourced from PubChem (CID 114018091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).