2-(6,6-difluorohexyl)aniline

C12H17F2N — CID 70016284

IUPAC2-(6,6-difluorohexyl)aniline
SMILESNc1ccccc1CCCCCC(F)F
InChIInChI=1S/C12H17F2N/c13-12(14)9-3-1-2-6-10-7-4-5-8-11(10)15/h4-5,7-8,12H,1-3,6,9,15H2
InChIKeyRUTUWJCMYPTSRB-UHFFFAOYSA-N
MW213.27 g/mol
LogP3.64
Rot. Bonds6

About 2-(6,6-difluorohexyl)aniline

2-(6,6-difluorohexyl)aniline (PubChem CID 70016284) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is 2-(6,6-difluorohexyl)aniline.

Molecular Properties

Compound Name2-(6,6-difluorohexyl)aniline
PubChem CID70016284
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Name2-(6,6-difluorohexyl)aniline
SMILESNc1ccccc1CCCCCC(F)F
InChIInChI=1S/C12H17F2N/c13-12(14)9-3-1-2-6-10-7-4-5-8-11(10)15/h4-5,7-8,12H,1-3,6,9,15H2
InChIKeyRUTUWJCMYPTSRB-UHFFFAOYSA-N
XLogP3.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-tetradecylaniline
CID 22218918
3-(10,10-difluorodecyl)benzene-1,2-diol
CID 154435751
3-(5,5-difluoropentyl)benzene-1,2-diolate
CID 154435340
2-[3-[methyl(pentan-2-yl)amino]propyl]aniline
CID 107274303
ethyl 17-(2-aminophenyl)heptadecanoate
CID 21163280
ethane;2-(3-methylbutyl)aniline
CID 143042088
1-(bromomethyl)-2-(10,10-difluorodecoxy)benzene
CID 152671915
2-[3-[bis(3-methylbutyl)amino]propyl]aniline
CID 107870230
2-pent-4-enylaniline
CID 57134945
1-(2-hexadecylphenyl)heptadecan-1-amine
CID 70401648
3-heptylbenzene-1,2-diamine
CID 54294278
3-hexadecylbenzene-1,2-diamine
CID 21486063

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-difluorohexyl)aniline?
The IUPAC name of 2-(6,6-difluorohexyl)aniline (CID 70016284) is 2-(6,6-difluorohexyl)aniline.
What is the SMILES notation for 2-(6,6-difluorohexyl)aniline?
The canonical SMILES for 2-(6,6-difluorohexyl)aniline is Nc1ccccc1CCCCCC(F)F.
What is the InChIKey of 2-(6,6-difluorohexyl)aniline?
The InChIKey is RUTUWJCMYPTSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N/c13-12(14)9-3-1-2-6-10-7-4-5-8-11(10)15/h4-5,7-8,12H,1-3,6,9,15H2.
What are the key properties of 2-(6,6-difluorohexyl)aniline?
2-(6,6-difluorohexyl)aniline has a molecular weight of 213.27 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-difluorohexyl)aniline is sourced from PubChem (CID 70016284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).