4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile

C12H12ClFN2 — CID 115914520

IUPAC4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile
SMILESC=C(Cl)CNC(C)c1ccc(C#N)c(F)c1
InChIInChI=1S/C12H12ClFN2/c1-8(13)7-16-9(2)10-3-4-11(6-15)12(14)5-10/h3-5,9,16H,1,7H2,2H3
InChIKeyKXXOAGHWMPCDHS-UHFFFAOYSA-N
MW238.69 g/mol
LogP3.10
Rot. Bonds4

About 4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile

4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile (PubChem CID 115914520) has the molecular formula C12H12ClFN2 and a molecular weight of 238.69 g/mol. Its IUPAC name is 4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile
PubChem CID115914520
Molecular FormulaC12H12ClFN2
Molecular Weight238.69 g/mol
Exact Mass238.07
IUPAC Name4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile
SMILESC=C(Cl)CNC(C)c1ccc(C#N)c(F)c1
InChIInChI=1S/C12H12ClFN2/c1-8(13)7-16-9(2)10-3-4-11(6-15)12(14)5-10/h3-5,9,16H,1,7H2,2H3
InChIKeyKXXOAGHWMPCDHS-UHFFFAOYSA-N
XLogP3.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-bromo-3-fluorophenyl)ethyl]-2-chloroprop-2-en-1-amine
CID 115891030
2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine
CID 115575005
2-fluoro-4-[1-(3-hydroxypropylamino)ethyl]benzonitrile
CID 115914455
2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile
CID 103930722
2-chloro-N-[(1R)-1-(3-fluorophenyl)ethyl]prop-2-en-1-amine
CID 81365572
2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617
2-chloro-N-[(1R)-1-(3-chlorophenyl)ethyl]prop-2-en-1-amine
CID 81372498
5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile
CID 103859975
N-[(1R)-1-(3-bromophenyl)ethyl]-2-chloroprop-2-en-1-amine
CID 81382108
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904569
2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904571
2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine
CID 81373833

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile (CID 115914520) is 4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile is C=C(Cl)CNC(C)c1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile?
The InChIKey is KXXOAGHWMPCDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2/c1-8(13)7-16-9(2)10-3-4-11(6-15)12(14)5-10/h3-5,9,16H,1,7H2,2H3.
What are the key properties of 4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile?
4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile has a molecular weight of 238.69 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 4-[1-(2-chloroprop-2-enylamino)ethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 115914520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).