2-methyl-3,5-bis(trifluoromethyl)aniline

C9H7F6N — CID 2736159

IUPAC2-methyl-3,5-bis(trifluoromethyl)aniline
SMILESCc1c(N)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H7F6N/c1-4-6(9(13,14)15)2-5(3-7(4)16)8(10,11)12/h2-3H,16H2,1H3
InChIKeyKWCSYADBUUUTPF-UHFFFAOYSA-N
MW243.15 g/mol
LogP3.61
Rot. Bonds

About 2-methyl-3,5-bis(trifluoromethyl)aniline

2-methyl-3,5-bis(trifluoromethyl)aniline (PubChem CID 2736159) has the molecular formula C9H7F6N and a molecular weight of 243.15 g/mol. Its IUPAC name is 2-methyl-3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-methyl-3,5-bis(trifluoromethyl)aniline
PubChem CID2736159
Molecular FormulaC9H7F6N
Molecular Weight243.15 g/mol
Exact Mass243.05
IUPAC Name2-methyl-3,5-bis(trifluoromethyl)aniline
SMILESCc1c(N)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H7F6N/c1-4-6(9(13,14)15)2-5(3-7(4)16)8(10,11)12/h2-3H,16H2,1H3
InChIKeyKWCSYADBUUUTPF-UHFFFAOYSA-N
XLogP3.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.15
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,5-bis(trifluoromethyl)aniline?
The IUPAC name of 2-methyl-3,5-bis(trifluoromethyl)aniline (CID 2736159) is 2-methyl-3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for 2-methyl-3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for 2-methyl-3,5-bis(trifluoromethyl)aniline is Cc1c(N)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-methyl-3,5-bis(trifluoromethyl)aniline?
The InChIKey is KWCSYADBUUUTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6N/c1-4-6(9(13,14)15)2-5(3-7(4)16)8(10,11)12/h2-3H,16H2,1H3.
What are the key properties of 2-methyl-3,5-bis(trifluoromethyl)aniline?
2-methyl-3,5-bis(trifluoromethyl)aniline has a molecular weight of 243.15 g/mol, XLogP of 3.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 2736159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).