1-(4-methylpentyl)-3-(trifluoromethyl)benzene;N-[(4-methyl-3H-pyrrol-2-yl)methyl]propan-2-amine

C22H33F3N2 — CID 167690283

IUPAC1-(4-methylpentyl)-3-(trifluoromethyl)benzene;N-[(4-methyl-3H-pyrrol-2-yl)methyl]propan-2-amine
SMILESCC(C)CCCc1cccc(C(F)(F)F)c1.CC1=CN=C(CNC(C)C)C1
InChIInChI=1S/C13H17F3.C9H16N2/c1-10(2)5-3-6-11-7-4-8-12(9-11)13(14,15)16;1-7(2)10-6-9-4-8(3)5-11-9/h4,7-10H,3,5-6H2,1-2H3;5,7,10H,4,6H2,1-3H3
InChIKeyWVFSSBRJVKROAA-UHFFFAOYSA-N
MW382.51 g/mol
LogP6.42
Rot. Bonds7

About 1-(4-methylpentyl)-3-(trifluoromethyl)benzene;N-[(4-methyl-3H-pyrrol-2-yl)methyl]propan-2-amine

1-(4-methylpentyl)-3-(trifluoromethyl)benzene;N-[(4-methyl-3H-pyrrol-2-yl)methyl]propan-2-amine (PubChem CID 167690283) has the molecular formula C22H33F3N2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-(4-methylpentyl)-3-(trifluoromethyl)benzene;N-[(4-methyl-3H-pyrrol-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-(4-methylpentyl)-3-(trifluoromethyl)benzene;N-[(4-methyl-3H-pyrrol-2-yl)methyl]propan-2-amine
PubChem CID167690283
Molecular FormulaC22H33F3N2
Molecular Weight382.51 g/mol
Exact Mass382.26
IUPAC Name1-(4-methylpentyl)-3-(trifluoromethyl)benzene;N-[(4-methyl-3H-pyrrol-2-yl)methyl]propan-2-amine
SMILESCC(C)CCCc1cccc(C(F)(F)F)c1.CC1=CN=C(CNC(C)C)C1
InChIInChI=1S/C13H17F3.C9H16N2/c1-10(2)5-3-6-11-7-4-8-12(9-11)13(14,15)16;1-7(2)10-6-9-4-8(3)5-11-9/h4,7-10H,3,5-6H2,1-2H3;5,7,10H,4,6H2,1-3H3
InChIKeyWVFSSBRJVKROAA-UHFFFAOYSA-N
XLogP6.42
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,7-dimethyloctyl)-3-(trifluoromethyl)benzene
CID 177308905
N-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 75180909
CID 90174130
CID 90174130
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
1-[3-(trifluoromethyl)phenyl]heptan-4-ol
CID 64513695
1-(4-bromo-4-phenylbutyl)-3-(trifluoromethyl)benzene
CID 64506557
N-[[3-(1,1-difluoroethyl)phenyl]methyl]propan-2-amine
CID 116992438
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
N-propyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 60996965
2-methyl-N-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 64665232
3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 43177982
3-[3-(1,1-difluoro-2-methylpropyl)phenyl]-N-methylpropan-1-amine
CID 116992650

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentyl)-3-(trifluoromethyl)benzene;N-[(4-methyl-3H-pyrrol-2-yl)methyl]propan-2-amine?
The IUPAC name of 1-(4-methylpentyl)-3-(trifluoromethyl)benzene;N-[(4-methyl-3H-pyrrol-2-yl)methyl]propan-2-amine (CID 167690283) is 1-(4-methylpentyl)-3-(trifluoromethyl)benzene;N-[(4-methyl-3H-pyrrol-2-yl)methyl]propan-2-amine.
What is the SMILES notation for 1-(4-methylpentyl)-3-(trifluoromethyl)benzene;N-[(4-methyl-3H-pyrrol-2-yl)methyl]propan-2-amine?
The canonical SMILES for 1-(4-methylpentyl)-3-(trifluoromethyl)benzene;N-[(4-methyl-3H-pyrrol-2-yl)methyl]propan-2-amine is CC(C)CCCc1cccc(C(F)(F)F)c1.CC1=CN=C(CNC(C)C)C1.
What is the InChIKey of 1-(4-methylpentyl)-3-(trifluoromethyl)benzene;N-[(4-methyl-3H-pyrrol-2-yl)methyl]propan-2-amine?
The InChIKey is WVFSSBRJVKROAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3.C9H16N2/c1-10(2)5-3-6-11-7-4-8-12(9-11)13(14,15)16;1-7(2)10-6-9-4-8(3)5-11-9/h4,7-10H,3,5-6H2,1-2H3;5,7,10H,4,6H2,1-3H3.
What are the key properties of 1-(4-methylpentyl)-3-(trifluoromethyl)benzene;N-[(4-methyl-3H-pyrrol-2-yl)methyl]propan-2-amine?
1-(4-methylpentyl)-3-(trifluoromethyl)benzene;N-[(4-methyl-3H-pyrrol-2-yl)methyl]propan-2-amine has a molecular weight of 382.51 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentyl)-3-(trifluoromethyl)benzene;N-[(4-methyl-3H-pyrrol-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 167690283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).