2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline

C7H2ClF6N — CID 19914160

IUPAC2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline
SMILESNc1c(F)c(F)c(C(F)(F)F)c(F)c1Cl
InChIInChI=1S/C7H2ClF6N/c8-2-3(9)1(7(12,13)14)4(10)5(11)6(2)15/h15H2
InChIKeyMHPXVYQEJNAULY-UHFFFAOYSA-N
MW249.54 g/mol
LogP3.36
Rot. Bonds

About 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline

2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline (PubChem CID 19914160) has the molecular formula C7H2ClF6N and a molecular weight of 249.54 g/mol. Its IUPAC name is 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline
PubChem CID19914160
Molecular FormulaC7H2ClF6N
Molecular Weight249.54 g/mol
Exact Mass248.98
IUPAC Name2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline
SMILESNc1c(F)c(F)c(C(F)(F)F)c(F)c1Cl
InChIInChI=1S/C7H2ClF6N/c8-2-3(9)1(7(12,13)14)4(10)5(11)6(2)15/h15H2
InChIKeyMHPXVYQEJNAULY-UHFFFAOYSA-N
XLogP3.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5,6-difluoro-3-propan-2-yl-4-(trifluoromethyl)aniline
CID 170422929
1,2,4,5-tetrachloro-3,6-bis(trifluoromethyl)benzene
CID 88805355
1,3,5-trichloro-2,4,6-tris(trifluoromethyl)benzene
CID 75406204
1,3-dichloro-2,4,5-trifluoro-6-(trifluoromethyl)benzene
CID 71406765
2,2,2-tris[2,6-dichloro-3,5-difluoro-4-(trifluoromethyl)phenyl]acetonitrile
CID 175250843
ethane;1,2,3,5-tetrafluoro-4,6-bis(trifluoromethyl)benzene
CID 145102025
3-chloro-2,4-bis(trifluoromethyl)aniline
CID 118991382
4-[2-(4-amino-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexachloropropan-2-yl]-2,3,5,6-tetrafluoroaniline
CID 18365782
[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]silane
CID 154500712
1,2,3,4,5,6,8-heptafluoro-7-(trifluoromethyl)naphthalene
CID 4313794
4-[2-amino-3,4,6-trifluoro-5-(trifluoromethyl)phenyl]-2-methylbut-3-yn-2-ol
CID 122383224
3-chloro-2-fluoro-4-(trifluoromethyl)aniline
CID 130849089

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline (CID 19914160) is 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline is Nc1c(F)c(F)c(C(F)(F)F)c(F)c1Cl.
What is the InChIKey of 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline?
The InChIKey is MHPXVYQEJNAULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClF6N/c8-2-3(9)1(7(12,13)14)4(10)5(11)6(2)15/h15H2.
What are the key properties of 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline?
2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline has a molecular weight of 249.54 g/mol, XLogP of 3.36, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 19914160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).