1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine

C12H17F3N2 — CID 54935380

IUPAC1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCCCCCNc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C12H17F3N2/c1-2-3-4-7-17-11-6-5-9(16)8-10(11)12(13,14)15/h5-6,8,17H,2-4,7,16H2,1H3
InChIKeyMJFHEYLTSJPYPU-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.89
Rot. Bonds5

About 1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine

1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 54935380) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID54935380
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCCCCCNc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C12H17F3N2/c1-2-3-4-7-17-11-6-5-9(16)8-10(11)12(13,14)15/h5-6,8,17H,2-4,7,16H2,1H3
InChIKeyMJFHEYLTSJPYPU-UHFFFAOYSA-N
XLogP3.89
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-hexyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 14793681
6-[4-amino-2-(trifluoromethyl)anilino]hexan-1-ol
CID 107843932
1-N-[3-(dimethylamino)propyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 54935518
1-N-pent-4-enyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 114264599
N-[2-[4-amino-2-(trifluoromethyl)anilino]ethyl]acetamide
CID 54935805
2-(difluoromethyl)-1-N-octylbenzene-1,4-diamine
CID 115566133
(2R)-1-[4-amino-2-(trifluoromethyl)anilino]propan-2-ol
CID 92979789
2-[4-amino-2-(trifluoromethyl)anilino]-N,N-dimethylethanesulfonamide
CID 106334470
1-N-(2-methyl-2-methylsulfanylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 113478588
1-[4-amino-2-(trifluoromethyl)anilino]-3-ethylpentan-2-ol
CID 106284327
2-[2-[4-amino-2-(trifluoromethyl)anilino]ethoxy]ethanol
CID 14793683
N-[4-amino-2-(trifluoromethyl)phenyl]-2-ethylhexanamide
CID 43548371

Frequently Asked Questions

What is the IUPAC name of 1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine (CID 54935380) is 1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine is CCCCCNc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is MJFHEYLTSJPYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-2-3-4-7-17-11-6-5-9(16)8-10(11)12(13,14)15/h5-6,8,17H,2-4,7,16H2,1H3.
What are the key properties of 1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine?
1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 246.28 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 54935380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).