2-bromo-1-N-(5,5,5-trifluoropentyl)benzene-1,4-diamine

C11H14BrF3N2 — CID 115515595

IUPAC2-bromo-1-N-(5,5,5-trifluoropentyl)benzene-1,4-diamine
SMILESNc1ccc(NCCCCC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H14BrF3N2/c12-9-7-8(16)3-4-10(9)17-6-2-1-5-11(13,14)15/h3-4,7,17H,1-2,5-6,16H2
InChIKeyCAMKYPCFNOVYNA-UHFFFAOYSA-N
MW311.14 g/mol
LogP4.18
Rot. Bonds5

About 2-bromo-1-N-(5,5,5-trifluoropentyl)benzene-1,4-diamine

2-bromo-1-N-(5,5,5-trifluoropentyl)benzene-1,4-diamine (PubChem CID 115515595) has the molecular formula C11H14BrF3N2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 2-bromo-1-N-(5,5,5-trifluoropentyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-(5,5,5-trifluoropentyl)benzene-1,4-diamine
PubChem CID115515595
Molecular FormulaC11H14BrF3N2
Molecular Weight311.14 g/mol
Exact Mass310.03
IUPAC Name2-bromo-1-N-(5,5,5-trifluoropentyl)benzene-1,4-diamine
SMILESNc1ccc(NCCCCC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H14BrF3N2/c12-9-7-8(16)3-4-10(9)17-6-2-1-5-11(13,14)15/h3-4,7,17H,1-2,5-6,16H2
InChIKeyCAMKYPCFNOVYNA-UHFFFAOYSA-N
XLogP4.18
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 54.18
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

2-bromo-4-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 115520630
2,4-dibromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513613
5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid
CID 115521856
4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
CID 115515448
N-[3-(4-amino-2-bromoanilino)propyl]methanesulfonamide
CID 106333784
5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 107286470
2-N-(5,5,5-trifluoropentyl)pyridine-2,4-diamine
CID 115515530
4-bromo-3-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 115520237
4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
CID 115513559
5-N-(5,5,5-trifluoropentyl)-1,3-benzothiazole-4,5-diamine
CID 115515505
3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine
CID 104834782
1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 54935380

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-(5,5,5-trifluoropentyl)benzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-(5,5,5-trifluoropentyl)benzene-1,4-diamine (CID 115515595) is 2-bromo-1-N-(5,5,5-trifluoropentyl)benzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-(5,5,5-trifluoropentyl)benzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-(5,5,5-trifluoropentyl)benzene-1,4-diamine is Nc1ccc(NCCCCC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-1-N-(5,5,5-trifluoropentyl)benzene-1,4-diamine?
The InChIKey is CAMKYPCFNOVYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2/c12-9-7-8(16)3-4-10(9)17-6-2-1-5-11(13,14)15/h3-4,7,17H,1-2,5-6,16H2.
What are the key properties of 2-bromo-1-N-(5,5,5-trifluoropentyl)benzene-1,4-diamine?
2-bromo-1-N-(5,5,5-trifluoropentyl)benzene-1,4-diamine has a molecular weight of 311.14 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-(5,5,5-trifluoropentyl)benzene-1,4-diamine is sourced from PubChem (CID 115515595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).