3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine

C15H22F3N — CID 103304899

IUPAC3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine
SMILESCC(C)CNCCC(C)(C)c1cc(F)c(F)cc1F
InChIInChI=1S/C15H22F3N/c1-10(2)9-19-6-5-15(3,4)11-7-13(17)14(18)8-12(11)16/h7-8,10,19H,5-6,9H2,1-4H3
InChIKeyGDFAXFGBTCVWBR-UHFFFAOYSA-N
MW273.34 g/mol
LogP4.02
Rot. Bonds6

About 3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine

3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine (PubChem CID 103304899) has the molecular formula C15H22F3N and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine
PubChem CID103304899
Molecular FormulaC15H22F3N
Molecular Weight273.34 g/mol
Exact Mass273.17
IUPAC Name3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine
SMILESCC(C)CNCCC(C)(C)c1cc(F)c(F)cc1F
InChIInChI=1S/C15H22F3N/c1-10(2)9-19-6-5-15(3,4)11-7-13(17)14(18)8-12(11)16/h7-8,10,19H,5-6,9H2,1-4H3
InChIKeyGDFAXFGBTCVWBR-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-difluorophenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79830832
3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81035050
3-(5-bromo-2-methylthiophen-3-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79830232
3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81033129
3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79837037
3-(4-iodophenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79830112
3-(4,5-dibromothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 80534974
3-methyl-N-(2-methylpropyl)-3-quinolin-8-ylbutan-1-amine
CID 81223542
3-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 79830315
3-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 102838807
3-methyl-N-(2-methylpropyl)-3-thiophen-2-ylbutan-1-amine
CID 79830202
1-(2,4-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66001676

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine?
The IUPAC name of 3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine (CID 103304899) is 3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine.
What is the SMILES notation for 3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine?
The canonical SMILES for 3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine is CC(C)CNCCC(C)(C)c1cc(F)c(F)cc1F.
What is the InChIKey of 3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine?
The InChIKey is GDFAXFGBTCVWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N/c1-10(2)9-19-6-5-15(3,4)11-7-13(17)14(18)8-12(11)16/h7-8,10,19H,5-6,9H2,1-4H3.
What are the key properties of 3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine?
3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine has a molecular weight of 273.34 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine is sourced from PubChem (CID 103304899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).