N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]aniline

C18H20F3N — CID 18448423

IUPACN-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]aniline
SMILESCCCCNc1cccc(-c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C18H20F3N/c1-3-4-12-22-17-7-5-6-16(13(17)2)14-8-10-15(11-9-14)18(19,20)21/h5-11,22H,3-4,12H2,1-2H3
InChIKeyHLAQWMQUTDHVRC-UHFFFAOYSA-N
MW307.36 g/mol
LogP5.89
Rot. Bonds5

About N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]aniline

N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 18448423) has the molecular formula C18H20F3N and a molecular weight of 307.36 g/mol. Its IUPAC name is N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound NameN-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]aniline
PubChem CID18448423
Molecular FormulaC18H20F3N
Molecular Weight307.36 g/mol
Exact Mass307.15
IUPAC NameN-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]aniline
SMILESCCCCNc1cccc(-c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C18H20F3N/c1-3-4-12-22-17-7-5-6-16(13(17)2)14-8-10-15(11-9-14)18(19,20)21/h5-11,22H,3-4,12H2,1-2H3
InChIKeyHLAQWMQUTDHVRC-UHFFFAOYSA-N
XLogP5.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.36
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 15107
N,N'-Di-o-tolylethylenediamine
CID 66759
N-(1-ethylpropyl)-3,4-dimethylaniline
CID 91984
N-Ethyl-1-naphthalenamine
CID 67043
N-(3-Methylphenyl)benzenemethanamine
CID 222281
N-Methyl-1-naphthylamine
CID 16667
1-(2,3-Xylyl)piperazine
CID 70541
6,11-Dihydro-5H-dibenz[b,e]azepine
CID 67974
N-(4-Fluorophenyl)-4-methylbenzylamine
CID 292877
N-((4-methylphenyl)methyl)aniline
CID 292893
US9205085, Msx-183
CID 23656597
N,N'-Ethylenedi-m-toluidine
CID 81493

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]aniline (CID 18448423) is N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]aniline is CCCCNc1cccc(-c2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is HLAQWMQUTDHVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N/c1-3-4-12-22-17-7-5-6-16(13(17)2)14-8-10-15(11-9-14)18(19,20)21/h5-11,22H,3-4,12H2,1-2H3.
What are the key properties of N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]aniline?
N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 307.36 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 18448423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).