3-butan-2-yl-2-chloro-5-methyl-4-(trifluoromethyl)aniline

C12H15ClF3N — CID 170594256

IUPAC3-butan-2-yl-2-chloro-5-methyl-4-(trifluoromethyl)aniline
SMILESCCC(C)c1c(Cl)c(N)cc(C)c1C(F)(F)F
InChIInChI=1S/C12H15ClF3N/c1-4-6(2)9-10(12(14,15)16)7(3)5-8(17)11(9)13/h5-6H,4,17H2,1-3H3
InChIKeyJABZJPYTPGDWMT-UHFFFAOYSA-N
MW265.71 g/mol
LogP4.76
Rot. Bonds2

About 3-butan-2-yl-2-chloro-5-methyl-4-(trifluoromethyl)aniline

3-butan-2-yl-2-chloro-5-methyl-4-(trifluoromethyl)aniline (PubChem CID 170594256) has the molecular formula C12H15ClF3N and a molecular weight of 265.71 g/mol. Its IUPAC name is 3-butan-2-yl-2-chloro-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-butan-2-yl-2-chloro-5-methyl-4-(trifluoromethyl)aniline
PubChem CID170594256
Molecular FormulaC12H15ClF3N
Molecular Weight265.71 g/mol
Exact Mass265.08
IUPAC Name3-butan-2-yl-2-chloro-5-methyl-4-(trifluoromethyl)aniline
SMILESCCC(C)c1c(Cl)c(N)cc(C)c1C(F)(F)F
InChIInChI=1S/C12H15ClF3N/c1-4-6(2)9-10(12(14,15)16)7(3)5-8(17)11(9)13/h5-6H,4,17H2,1-3H3
InChIKeyJABZJPYTPGDWMT-UHFFFAOYSA-N
XLogP4.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.71
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-methyl-2-(trifluoromethyl)aniline
CID 130969006
3-(5-butan-2-yloxy-8-chloro-2-methoxy-4-methylpyrido[4,3-d]pyrimidin-7-yl)-2-chloro-5-methyl-4-(trifluoromethyl)aniline
CID 170595065
2-chloro-4-methyl-3-(trifluoromethyl)aniline
CID 119003965
2-bromo-3-chloro-4-(trifluoromethyl)aniline;5-butan-2-yl-4-(trifluoromethyl)benzene-1,3-diamine
CID 177009748
4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine
CID 103553859
2,4,5-trimethyl-3-(trifluoromethyl)aniline
CID 175281505
2-[(2R)-butan-2-yl]-1-chloro-3-(trifluoromethyl)benzene
CID 131992955
3-chloro-2-fluoro-5-propan-2-yl-4-(trifluoromethyl)aniline
CID 170421614
4-butan-2-yl-3-chloro-5-methylphenol;ethane
CID 169182138
2-butan-2-yl-1,3-bis(trifluoromethyl)benzene
CID 20823616
4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine
CID 121227401
1-[(2R)-butan-2-yl]-3-chloro-5-(trifluoromethyl)benzene
CID 118120315

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-chloro-5-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 3-butan-2-yl-2-chloro-5-methyl-4-(trifluoromethyl)aniline (CID 170594256) is 3-butan-2-yl-2-chloro-5-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-butan-2-yl-2-chloro-5-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-butan-2-yl-2-chloro-5-methyl-4-(trifluoromethyl)aniline is CCC(C)c1c(Cl)c(N)cc(C)c1C(F)(F)F.
What is the InChIKey of 3-butan-2-yl-2-chloro-5-methyl-4-(trifluoromethyl)aniline?
The InChIKey is JABZJPYTPGDWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N/c1-4-6(2)9-10(12(14,15)16)7(3)5-8(17)11(9)13/h5-6H,4,17H2,1-3H3.
What are the key properties of 3-butan-2-yl-2-chloro-5-methyl-4-(trifluoromethyl)aniline?
3-butan-2-yl-2-chloro-5-methyl-4-(trifluoromethyl)aniline has a molecular weight of 265.71 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-chloro-5-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170594256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).