2-chloro-6-fluoro-4-(trifluoromethyl)aniline;2-fluoro-4-(trifluoromethyl)aniline;methane

C16H17ClF8N2 — CID 159370477

IUPAC2-chloro-6-fluoro-4-(trifluoromethyl)aniline;2-fluoro-4-(trifluoromethyl)aniline;methane
SMILESC.C.Nc1c(F)cc(C(F)(F)F)cc1Cl.Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C7H4ClF4N.C7H5F4N.2CH4/c8-4-1-3(7(10,11)12)2-5(9)6(4)13;8-5-3-4(7(9,10)11)1-2-6(5)12;;/h1-2H,13H2;1-3H,12H2;2*1H4
InChIKeyLJRDQXAGQVEMEB-UHFFFAOYSA-N
MW424.76 g/mol
LogP6.78
Rot. Bonds

About 2-chloro-6-fluoro-4-(trifluoromethyl)aniline;2-fluoro-4-(trifluoromethyl)aniline;methane

2-chloro-6-fluoro-4-(trifluoromethyl)aniline;2-fluoro-4-(trifluoromethyl)aniline;methane (PubChem CID 159370477) has the molecular formula C16H17ClF8N2 and a molecular weight of 424.76 g/mol. Its IUPAC name is 2-chloro-6-fluoro-4-(trifluoromethyl)aniline;2-fluoro-4-(trifluoromethyl)aniline;methane.

Molecular Properties

Compound Name2-chloro-6-fluoro-4-(trifluoromethyl)aniline;2-fluoro-4-(trifluoromethyl)aniline;methane
PubChem CID159370477
Molecular FormulaC16H17ClF8N2
Molecular Weight424.76 g/mol
Exact Mass424.10
IUPAC Name2-chloro-6-fluoro-4-(trifluoromethyl)aniline;2-fluoro-4-(trifluoromethyl)aniline;methane
SMILESC.C.Nc1c(F)cc(C(F)(F)F)cc1Cl.Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C7H4ClF4N.C7H5F4N.2CH4/c8-4-1-3(7(10,11)12)2-5(9)6(4)13;8-5-3-4(7(9,10)11)1-2-6(5)12;;/h1-2H,13H2;1-3H,12H2;2*1H4
InChIKeyLJRDQXAGQVEMEB-UHFFFAOYSA-N
XLogP6.78
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.76
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane
CID 163916671
4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2,5-difluoroaniline
CID 14459220
2-chloro-4,6-bis(trifluoromethyl)aniline
CID 21396780
4-tert-butyl-2-fluoroaniline
CID 10464690
6-chloro-1H-indole-3-thiol;2-fluoro-4-(trifluoromethyl)aniline
CID 142393252
[2-amino-3-chloro-5-(trifluoromethyl)phenyl]methanol
CID 119020502
5-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-fluoroaniline
CID 14459223
2-(3-chloro-4-fluorophenoxy)-5-(trifluoromethyl)aniline
CID 26189386
1,2,3-trichloro-5-(trifluoromethyl)benzene;1,2,3-trifluoro-5-(trifluoromethyl)benzene
CID 157268578
4-chloro-1-N-[2-chloro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 63667774
2-chloro-4-[4-(trifluoromethyl)phenyl]aniline
CID 23626608
2-fluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
CID 23630910

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-4-(trifluoromethyl)aniline;2-fluoro-4-(trifluoromethyl)aniline;methane?
The IUPAC name of 2-chloro-6-fluoro-4-(trifluoromethyl)aniline;2-fluoro-4-(trifluoromethyl)aniline;methane (CID 159370477) is 2-chloro-6-fluoro-4-(trifluoromethyl)aniline;2-fluoro-4-(trifluoromethyl)aniline;methane.
What is the SMILES notation for 2-chloro-6-fluoro-4-(trifluoromethyl)aniline;2-fluoro-4-(trifluoromethyl)aniline;methane?
The canonical SMILES for 2-chloro-6-fluoro-4-(trifluoromethyl)aniline;2-fluoro-4-(trifluoromethyl)aniline;methane is C.C.Nc1c(F)cc(C(F)(F)F)cc1Cl.Nc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-chloro-6-fluoro-4-(trifluoromethyl)aniline;2-fluoro-4-(trifluoromethyl)aniline;methane?
The InChIKey is LJRDQXAGQVEMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF4N.C7H5F4N.2CH4/c8-4-1-3(7(10,11)12)2-5(9)6(4)13;8-5-3-4(7(9,10)11)1-2-6(5)12;;/h1-2H,13H2;1-3H,12H2;2*1H4.
What are the key properties of 2-chloro-6-fluoro-4-(trifluoromethyl)aniline;2-fluoro-4-(trifluoromethyl)aniline;methane?
2-chloro-6-fluoro-4-(trifluoromethyl)aniline;2-fluoro-4-(trifluoromethyl)aniline;methane has a molecular weight of 424.76 g/mol, XLogP of 6.78, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-4-(trifluoromethyl)aniline;2-fluoro-4-(trifluoromethyl)aniline;methane is sourced from PubChem (CID 159370477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).