2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile

C17H17ClFN3 — CID 133297837

IUPAC2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile
SMILESCN(C)C(CNc1ccc(C#N)c(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C17H17ClFN3/c1-22(2)17(12-3-6-14(19)7-4-12)11-21-15-8-5-13(10-20)16(18)9-15/h3-9,17,21H,11H2,1-2H3
InChIKeyCYSUYXSWMUULAB-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.07
Rot. Bonds5

About 2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile

2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile (PubChem CID 133297837) has the molecular formula C17H17ClFN3 and a molecular weight of 317.80 g/mol. Its IUPAC name is 2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile
PubChem CID133297837
Molecular FormulaC17H17ClFN3
Molecular Weight317.80 g/mol
Exact Mass317.11
IUPAC Name2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile
SMILESCN(C)C(CNc1ccc(C#N)c(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C17H17ClFN3/c1-22(2)17(12-3-6-14(19)7-4-12)11-21-15-8-5-13(10-20)16(18)9-15/h3-9,17,21H,11H2,1-2H3
InChIKeyCYSUYXSWMUULAB-UHFFFAOYSA-N
XLogP4.07
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile
CID 95699781
2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile
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4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile
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2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
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2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile
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2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 62944344
2-chloro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzonitrile
CID 63511677
3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid
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2-chloro-4-(3,3-diethoxypropylamino)benzonitrile
CID 81093718
2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile
CID 107875945
N-(3-chloro-4-cyanophenyl)-2-[methyl(1-phenylethyl)amino]acetamide
CID 18191756
2-chloro-4-(pentylamino)benzonitrile
CID 43168369

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile (CID 133297837) is 2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile is CN(C)C(CNc1ccc(C#N)c(Cl)c1)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile?
The InChIKey is CYSUYXSWMUULAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3/c1-22(2)17(12-3-6-14(19)7-4-12)11-21-15-8-5-13(10-20)16(18)9-15/h3-9,17,21H,11H2,1-2H3.
What are the key properties of 2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile?
2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile has a molecular weight of 317.80 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile is sourced from PubChem (CID 133297837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).