2-(4-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile

C10H8ClF3N2 — CID 106523230

IUPAC2-(4-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile
SMILESCC(C#N)(Nc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C10H8ClF3N2/c1-9(6-15,10(12,13)14)16-8-4-2-7(11)3-5-8/h2-5,16H,1H3
InChIKeyFJMFJBUYCOXGFD-UHFFFAOYSA-N
MW248.64 g/mol
LogP3.60
Rot. Bonds2

About 2-(4-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile

2-(4-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile (PubChem CID 106523230) has the molecular formula C10H8ClF3N2 and a molecular weight of 248.64 g/mol. Its IUPAC name is 2-(4-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile
PubChem CID106523230
Molecular FormulaC10H8ClF3N2
Molecular Weight248.64 g/mol
Exact Mass248.03
IUPAC Name2-(4-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile
SMILESCC(C#N)(Nc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C10H8ClF3N2/c1-9(6-15,10(12,13)14)16-8-4-2-7(11)3-5-8/h2-5,16H,1H3
InChIKeyFJMFJBUYCOXGFD-UHFFFAOYSA-N
XLogP3.60
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.64
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Chloro-N-methylbenzenamine
CID 70272
4-Chloro-N-phenylaniline
CID 14570
4-chloro-N-propylaniline
CID 12512909
Aniline, m-chloro-N-(2,2-difluoroethyl)-
CID 9510
3-(3-Chloro-phenylamino)-propionitrile
CID 287594
4-Chloro-N-ethylbenzenamine
CID 587841
4-Chloro-N-isopropylaniline
CID 69864
3-(4-Chloroanilino)propionitrile
CID 1580562
(4-Chlorophenyl) (2,2,2-trifluoroethyl)amine
CID 10420625
1-(3-Chloroanilino)cyclopentane-1-carbonitrile
CID 238638
4-Chlorophenylcyanamide
CID 2735790
n-Butyl-4-chloroaniline
CID 228221

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile?
The IUPAC name of 2-(4-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile (CID 106523230) is 2-(4-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile?
The canonical SMILES for 2-(4-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile is CC(C#N)(Nc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 2-(4-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile?
The InChIKey is FJMFJBUYCOXGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N2/c1-9(6-15,10(12,13)14)16-8-4-2-7(11)3-5-8/h2-5,16H,1H3.
What are the key properties of 2-(4-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile?
2-(4-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile has a molecular weight of 248.64 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile is sourced from PubChem (CID 106523230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).