2-[(2,6-dichloro-4-fluoroanilino)methyl]-3,3,3-trifluoropropanenitrile

C10H6Cl2F4N2 — CID 103367490

IUPAC2-[(2,6-dichloro-4-fluoroanilino)methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CNc1c(Cl)cc(F)cc1Cl)C(F)(F)F
InChIInChI=1S/C10H6Cl2F4N2/c11-7-1-6(13)2-8(12)9(7)18-4-5(3-17)10(14,15)16/h1-2,5,18H,4H2
InChIKeyDCAJIOAHOZQRCW-UHFFFAOYSA-N
MW301.07 g/mol
LogP4.25
Rot. Bonds3

About 2-[(2,6-dichloro-4-fluoroanilino)methyl]-3,3,3-trifluoropropanenitrile

2-[(2,6-dichloro-4-fluoroanilino)methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103367490) has the molecular formula C10H6Cl2F4N2 and a molecular weight of 301.07 g/mol. Its IUPAC name is 2-[(2,6-dichloro-4-fluoroanilino)methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(2,6-dichloro-4-fluoroanilino)methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103367490
Molecular FormulaC10H6Cl2F4N2
Molecular Weight301.07 g/mol
Exact Mass299.98
IUPAC Name2-[(2,6-dichloro-4-fluoroanilino)methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CNc1c(Cl)cc(F)cc1Cl)C(F)(F)F
InChIInChI=1S/C10H6Cl2F4N2/c11-7-1-6(13)2-8(12)9(7)18-4-5(3-17)10(14,15)16/h1-2,5,18H,4H2
InChIKeyDCAJIOAHOZQRCW-UHFFFAOYSA-N
XLogP4.25
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.07
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103367352
2-[(2,5-dichloroanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103366885
2-[(2,4-dichloroanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103366905
1-(2,6-dichloro-4-fluoroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 83077931
2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103366960
6-(2,6-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
CID 106709544
2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 107904696
3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile
CID 103367404
methyl 3-(2,6-dichloro-4-fluoroanilino)-2-methylpropanoate
CID 83079185
1-chloro-3-[2,6-dichloro-4-(trifluoromethyl)anilino]propan-2-ol
CID 168640694
3-(2-chloro-4,6-difluoroanilino)propanenitrile
CID 83081189
3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile
CID 103366982

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-4-fluoroanilino)methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(2,6-dichloro-4-fluoroanilino)methyl]-3,3,3-trifluoropropanenitrile (CID 103367490) is 2-[(2,6-dichloro-4-fluoroanilino)methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(2,6-dichloro-4-fluoroanilino)methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(2,6-dichloro-4-fluoroanilino)methyl]-3,3,3-trifluoropropanenitrile is N#CC(CNc1c(Cl)cc(F)cc1Cl)C(F)(F)F.
What is the InChIKey of 2-[(2,6-dichloro-4-fluoroanilino)methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is DCAJIOAHOZQRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2F4N2/c11-7-1-6(13)2-8(12)9(7)18-4-5(3-17)10(14,15)16/h1-2,5,18H,4H2.
What are the key properties of 2-[(2,6-dichloro-4-fluoroanilino)methyl]-3,3,3-trifluoropropanenitrile?
2-[(2,6-dichloro-4-fluoroanilino)methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 301.07 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-4-fluoroanilino)methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).