N-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline

C14H20F3N — CID 63455402

IUPACN-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline
SMILESCc1ccc(NCCC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C14H20F3N/c1-10-5-6-11(9-12(10)14(15,16)17)18-8-7-13(2,3)4/h5-6,9,18H,7-8H2,1-4H3
InChIKeyBXWAPHUYTPYJRI-UHFFFAOYSA-N
MW259.31 g/mol
LogP4.86
Rot. Bonds3

About N-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline

N-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline (PubChem CID 63455402) has the molecular formula C14H20F3N and a molecular weight of 259.31 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline
PubChem CID63455402
Molecular FormulaC14H20F3N
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC NameN-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline
SMILESCc1ccc(NCCC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C14H20F3N/c1-10-5-6-11(9-12(10)14(15,16)17)18-8-7-13(2,3)4/h5-6,9,18H,7-8H2,1-4H3
InChIKeyBXWAPHUYTPYJRI-UHFFFAOYSA-N
XLogP4.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
N-chloro-4-methyl-3-(trifluoromethyl)aniline
CID 162568160
N-[4-methyl-3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 60705439
N,N-dimethyl-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide
CID 54940880
4-methyl-N-(1H-pyrrol-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 66410286
methyl 2-hydroxy-2-methyl-3-[4-methyl-3-(trifluoromethyl)anilino]propanoate
CID 104644261
4-methyl-N-[(5-methyl-2-pyridinyl)methyl]-3-(trifluoromethyl)aniline
CID 81312578
4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-3-(trifluoromethyl)aniline
CID 102880807
2-methyl-6-[[4-methyl-3-(trifluoromethyl)anilino]methyl]phenol
CID 115951655
4-fluoro-N-(3-methoxy-3-methylbutyl)-3-(trifluoromethyl)aniline
CID 102975771
2-[[4-methyl-3-(trifluoromethyl)anilino]methyl]thiophen-3-amine
CID 66387792
3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide
CID 60565767

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline?
The IUPAC name of N-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline (CID 63455402) is N-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline is Cc1ccc(NCCC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of N-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline?
The InChIKey is BXWAPHUYTPYJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N/c1-10-5-6-11(9-12(10)14(15,16)17)18-8-7-13(2,3)4/h5-6,9,18H,7-8H2,1-4H3.
What are the key properties of N-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline?
N-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline has a molecular weight of 259.31 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 63455402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).