3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile

C16H13ClF2N2 — CID 43728261

IUPAC3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H13ClF2N2/c1-9-15(19)5-11(8-20)6-16(9)21-10(2)12-3-4-14(18)13(17)7-12/h3-7,10,21H,1-2H3
InChIKeyCZRVPCORMQUMBD-UHFFFAOYSA-N
MW306.74 g/mol
LogP4.97
Rot. Bonds3

About 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile

3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile (PubChem CID 43728261) has the molecular formula C16H13ClF2N2 and a molecular weight of 306.74 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
PubChem CID43728261
Molecular FormulaC16H13ClF2N2
Molecular Weight306.74 g/mol
Exact Mass306.07
IUPAC Name3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H13ClF2N2/c1-9-15(19)5-11(8-20)6-16(9)21-10(2)12-3-4-14(18)13(17)7-12/h3-7,10,21H,1-2H3
InChIKeyCZRVPCORMQUMBD-UHFFFAOYSA-N
XLogP4.97
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
CID 43681452
3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
CID 43200188
3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile
CID 43728427
3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 43728275
3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile
CID 54881919
3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-fluoroaniline
CID 43122894
4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile
CID 78988350
3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 107354155
4-[1-(4-chloro-2-methylanilino)ethyl]benzonitrile
CID 43111374
3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile
CID 43728379
3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 107807205
3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile
CID 43728404

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile?
The IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile (CID 43728261) is 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile.
What is the SMILES notation for 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile?
The canonical SMILES for 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile is Cc1c(F)cc(C#N)cc1NC(C)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile?
The InChIKey is CZRVPCORMQUMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N2/c1-9-15(19)5-11(8-20)6-16(9)21-10(2)12-3-4-14(18)13(17)7-12/h3-7,10,21H,1-2H3.
What are the key properties of 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile?
3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile has a molecular weight of 306.74 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 43728261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).