3,3-dimethyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine

C17H26F3N — CID 83141197

IUPAC3,3-dimethyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
SMILESCCCNCC(Cc1ccc(C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C17H26F3N/c1-5-10-21-12-15(16(2,3)4)11-13-6-8-14(9-7-13)17(18,19)20/h6-9,15,21H,5,10-12H2,1-4H3
InChIKeyJKJRCQBMHHWSPF-UHFFFAOYSA-N
MW301.40 g/mol
LogP4.91
Rot. Bonds6

About 3,3-dimethyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine

3,3-dimethyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine (PubChem CID 83141197) has the molecular formula C17H26F3N and a molecular weight of 301.40 g/mol. Its IUPAC name is 3,3-dimethyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
PubChem CID83141197
Molecular FormulaC17H26F3N
Molecular Weight301.40 g/mol
Exact Mass301.20
IUPAC Name3,3-dimethyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
SMILESCCCNCC(Cc1ccc(C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C17H26F3N/c1-5-10-21-12-15(16(2,3)4)11-13-6-8-14(9-7-13)17(18,19)20/h6-9,15,21H,5,10-12H2,1-4H3
InChIKeyJKJRCQBMHHWSPF-UHFFFAOYSA-N
XLogP4.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 54.91
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

N-ethyl-2-[(4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
CID 83139010
4,4-dimethyl-N-propyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine
CID 63526917
2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
CID 83139809
2-methyl-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 55083992
2-[(2,3-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
CID 107309806
1-propan-2-yloxy-N-propyl-3-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 105013266
N-propyl-1-[4-(trifluoromethyl)phenyl]hex-5-en-2-amine
CID 104987546
2-methyl-N-(2-methylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 63509368
3,3-dimethyl-N-propyl-2-(2-thiophen-3-ylethyl)butan-1-amine
CID 83139408
3,3-dimethyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine
CID 83139215
N-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-amine
CID 55040773
N-methyl-3-propyl-1-[4-(trifluoromethyl)phenyl]hexan-2-amine
CID 82989467

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine (CID 83141197) is 3,3-dimethyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine is CCCNCC(Cc1ccc(C(F)(F)F)cc1)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The InChIKey is JKJRCQBMHHWSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N/c1-5-10-21-12-15(16(2,3)4)11-13-6-8-14(9-7-13)17(18,19)20/h6-9,15,21H,5,10-12H2,1-4H3.
What are the key properties of 3,3-dimethyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine?
3,3-dimethyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine has a molecular weight of 301.40 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 83141197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).