3-[4-(methylamino)butyl]-5-(trifluoromethyl)aniline

C12H17F3N2 — CID 142663820

IUPAC3-[4-(methylamino)butyl]-5-(trifluoromethyl)aniline
SMILESCNCCCCc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2/c1-17-5-3-2-4-9-6-10(12(13,14)15)8-11(16)7-9/h6-8,17H,2-5,16H2,1H3
InChIKeyVAASFBQEGJZZNP-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.83
Rot. Bonds5

About 3-[4-(methylamino)butyl]-5-(trifluoromethyl)aniline

3-[4-(methylamino)butyl]-5-(trifluoromethyl)aniline (PubChem CID 142663820) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 3-[4-(methylamino)butyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[4-(methylamino)butyl]-5-(trifluoromethyl)aniline
PubChem CID142663820
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name3-[4-(methylamino)butyl]-5-(trifluoromethyl)aniline
SMILESCNCCCCc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2/c1-17-5-3-2-4-9-6-10(12(13,14)15)8-11(16)7-9/h6-8,17H,2-5,16H2,1H3
InChIKeyVAASFBQEGJZZNP-UHFFFAOYSA-N
XLogP2.83
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzenamine, 3,5-bis(trifluoromethyl)-
CID 9480
1-(3,5-Bis(trifluoromethyl)phenyl)piperazine
CID 770558
1-[3-Piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine
CID 134817550
3-[(3,5-Dimethylphenyl)amino]propanenitrile
CID 292632
3-(Aminomethyl)-5-(trifluoromethyl)aniline
CID 58902344
3-Methylaminomethylphenylamine
CID 11643936
N-Benzyl-3,5-dimethylaniline
CID 10176701
N,3,5-Trimethylaniline
CID 12377759
P-Amino-N,alpha-dimethylphenethylamine
CID 95656
3-Amino-5-methylbenzotrifluoride
CID 2737713
3-(1-Aminoethyl)aniline
CID 2771742
(3-Aminobenzyl)diethylamine
CID 3359246

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)butyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-[4-(methylamino)butyl]-5-(trifluoromethyl)aniline (CID 142663820) is 3-[4-(methylamino)butyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[4-(methylamino)butyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-[4-(methylamino)butyl]-5-(trifluoromethyl)aniline is CNCCCCc1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(methylamino)butyl]-5-(trifluoromethyl)aniline?
The InChIKey is VAASFBQEGJZZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-17-5-3-2-4-9-6-10(12(13,14)15)8-11(16)7-9/h6-8,17H,2-5,16H2,1H3.
What are the key properties of 3-[4-(methylamino)butyl]-5-(trifluoromethyl)aniline?
3-[4-(methylamino)butyl]-5-(trifluoromethyl)aniline has a molecular weight of 246.28 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)butyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 142663820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).