N-(3-methylbut-3-enyl)-4-(trifluoromethyl)aniline

C12H14F3N — CID 114471916

IUPACN-(3-methylbut-3-enyl)-4-(trifluoromethyl)aniline
SMILESC=C(C)CCNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3N/c1-9(2)7-8-16-11-5-3-10(4-6-11)12(13,14)15/h3-6,16H,1,7-8H2,2H3
InChIKeyVBFSRZPRDJQRCX-UHFFFAOYSA-N
MW229.25 g/mol
LogP4.08
Rot. Bonds4

About N-(3-methylbut-3-enyl)-4-(trifluoromethyl)aniline

N-(3-methylbut-3-enyl)-4-(trifluoromethyl)aniline (PubChem CID 114471916) has the molecular formula C12H14F3N and a molecular weight of 229.25 g/mol. Its IUPAC name is N-(3-methylbut-3-enyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3-methylbut-3-enyl)-4-(trifluoromethyl)aniline
PubChem CID114471916
Molecular FormulaC12H14F3N
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC NameN-(3-methylbut-3-enyl)-4-(trifluoromethyl)aniline
SMILESC=C(C)CCNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3N/c1-9(2)7-8-16-11-5-3-10(4-6-11)12(13,14)15/h3-6,16H,1,7-8H2,2H3
InChIKeyVBFSRZPRDJQRCX-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(trifluoromethyl)anilino]propanoic acid
CID 28897348
N-methyl-3-[4-(trifluoromethyl)anilino]propanamide
CID 62326575
1-[4-(trifluoromethyl)anilino]pentan-3-one
CID 154015684
N-(3-methylbut-3-enyl)-4-methylsulfonylaniline
CID 114471944
4-ethoxy-N-(3-methylbut-3-enyl)aniline
CID 114471877
N-(3-methylbut-3-enyl)-4-phenoxyaniline
CID 114471890
2,2-dimethyl-4-[4-(trifluoromethyl)anilino]butanenitrile
CID 65247134
N-decyl-4-(trifluoromethyl)aniline
CID 63488784
N-ethyl-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 105039166
N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 62648258
6-bromo-N-(3-methylbut-3-enyl)naphthalen-2-amine
CID 114472442
2-methyl-N-(2-methylprop-2-enyl)-5-(trifluoromethyl)aniline
CID 66481146

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbut-3-enyl)-4-(trifluoromethyl)aniline?
The IUPAC name of N-(3-methylbut-3-enyl)-4-(trifluoromethyl)aniline (CID 114471916) is N-(3-methylbut-3-enyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3-methylbut-3-enyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(3-methylbut-3-enyl)-4-(trifluoromethyl)aniline is C=C(C)CCNc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(3-methylbut-3-enyl)-4-(trifluoromethyl)aniline?
The InChIKey is VBFSRZPRDJQRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N/c1-9(2)7-8-16-11-5-3-10(4-6-11)12(13,14)15/h3-6,16H,1,7-8H2,2H3.
What are the key properties of N-(3-methylbut-3-enyl)-4-(trifluoromethyl)aniline?
N-(3-methylbut-3-enyl)-4-(trifluoromethyl)aniline has a molecular weight of 229.25 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbut-3-enyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 114471916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).