3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline

C8H6ClF3N2O2 — CID 89226929

IUPAC3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline
SMILESCc1c(N)c([N+](=O)[O-])cc(C(F)(F)F)c1Cl
InChIInChI=1S/C8H6ClF3N2O2/c1-3-6(9)4(8(10,11)12)2-5(7(3)13)14(15)16/h2H,13H2,1H3
InChIKeyVUSXKEHOUCTDFR-UHFFFAOYSA-N
MW254.59 g/mol
LogP3.16
Rot. Bonds1

About 3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline

3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline (PubChem CID 89226929) has the molecular formula C8H6ClF3N2O2 and a molecular weight of 254.59 g/mol. Its IUPAC name is 3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline
PubChem CID89226929
Molecular FormulaC8H6ClF3N2O2
Molecular Weight254.59 g/mol
Exact Mass254.01
IUPAC Name3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline
SMILESCc1c(N)c([N+](=O)[O-])cc(C(F)(F)F)c1Cl
InChIInChI=1S/C8H6ClF3N2O2/c1-3-6(9)4(8(10,11)12)2-5(7(3)13)14(15)16/h2H,13H2,1H3
InChIKeyVUSXKEHOUCTDFR-UHFFFAOYSA-N
XLogP3.16
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.59
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene
CID 119015313
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
2-amino-4-chloro-3-methyl-5-(trifluoromethyl)benzonitrile;ethane
CID 166534954
3-bromo-2,4-dimethyl-6-nitroaniline
CID 5197660
4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933
2-bromo-6-nitro-3-(trifluoromethyl)aniline
CID 131372104
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
CID 22137841
2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
CID 119006674
1-iodo-5-methyl-4-nitro-2-(trifluoromethyl)benzene
CID 171016676
4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene
CID 118480839

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline (CID 89226929) is 3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline is Cc1c(N)c([N+](=O)[O-])cc(C(F)(F)F)c1Cl.
What is the InChIKey of 3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline?
The InChIKey is VUSXKEHOUCTDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N2O2/c1-3-6(9)4(8(10,11)12)2-5(7(3)13)14(15)16/h2H,13H2,1H3.
What are the key properties of 3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline?
3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline has a molecular weight of 254.59 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 89226929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).