5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile

C16H13Cl2FN2 — CID 103859975

IUPAC5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile
SMILESCC(NCc1ccc(F)c(C#N)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2FN2/c1-10(12-3-4-14(17)15(18)7-12)21-9-11-2-5-16(19)13(6-11)8-20/h2-7,10,21H,9H2,1H3
InChIKeyZOXCOUUJPGSBBR-UHFFFAOYSA-N
MW323.20 g/mol
LogP4.85
Rot. Bonds4

About 5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile

5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile (PubChem CID 103859975) has the molecular formula C16H13Cl2FN2 and a molecular weight of 323.20 g/mol. Its IUPAC name is 5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile
PubChem CID103859975
Molecular FormulaC16H13Cl2FN2
Molecular Weight323.20 g/mol
Exact Mass322.04
IUPAC Name5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile
SMILESCC(NCc1ccc(F)c(C#N)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2FN2/c1-10(12-3-4-14(17)15(18)7-12)21-9-11-2-5-16(19)13(6-11)8-20/h2-7,10,21H,9H2,1H3
InChIKeyZOXCOUUJPGSBBR-UHFFFAOYSA-N
XLogP4.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107880338
N-[(4-chloro-3-fluorophenyl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 63420735
5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
CID 106835037
1-(3-chloro-4-fluorophenyl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43200190
2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 107880125
1-(3,4-dichlorophenyl)-N-[[3-(difluoromethyl)phenyl]methyl]ethanamine
CID 115526020
4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
CID 43433850
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81350945
N-benzyl-1-(3-chloro-4-fluorophenyl)ethanamine
CID 43200174
2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
CID 114012120
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 65022720
N-[(3,4-dichlorophenyl)methyl]-1-(4-ethylphenyl)ethanamine
CID 43221490

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile (CID 103859975) is 5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile is CC(NCc1ccc(F)c(C#N)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile?
The InChIKey is ZOXCOUUJPGSBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN2/c1-10(12-3-4-14(17)15(18)7-12)21-9-11-2-5-16(19)13(6-11)8-20/h2-7,10,21H,9H2,1H3.
What are the key properties of 5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile?
5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile has a molecular weight of 323.20 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103859975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).