2,6-difluoro-1-N-(3-phenylbutyl)benzene-1,4-diamine

C16H18F2N2 — CID 62986800

IUPAC2,6-difluoro-1-N-(3-phenylbutyl)benzene-1,4-diamine
SMILESCC(CCNc1c(F)cc(N)cc1F)c1ccccc1
InChIInChI=1S/C16H18F2N2/c1-11(12-5-3-2-4-6-12)7-8-20-16-14(17)9-13(19)10-15(16)18/h2-6,9-11,20H,7-8,19H2,1H3
InChIKeyPEBWPEJLNOBDQI-UHFFFAOYSA-N
MW276.33 g/mol
LogP4.15
Rot. Bonds5

About 2,6-difluoro-1-N-(3-phenylbutyl)benzene-1,4-diamine

2,6-difluoro-1-N-(3-phenylbutyl)benzene-1,4-diamine (PubChem CID 62986800) has the molecular formula C16H18F2N2 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2,6-difluoro-1-N-(3-phenylbutyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2,6-difluoro-1-N-(3-phenylbutyl)benzene-1,4-diamine
PubChem CID62986800
Molecular FormulaC16H18F2N2
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2,6-difluoro-1-N-(3-phenylbutyl)benzene-1,4-diamine
SMILESCC(CCNc1c(F)cc(N)cc1F)c1ccccc1
InChIInChI=1S/C16H18F2N2/c1-11(12-5-3-2-4-6-12)7-8-20-16-14(17)9-13(19)10-15(16)18/h2-6,9-11,20H,7-8,19H2,1H3
InChIKeyPEBWPEJLNOBDQI-UHFFFAOYSA-N
XLogP4.15
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-phenylbutyl)benzene-1,2,4-triamine
CID 106750765
3-fluoro-4-methyl-N-(3-phenylbutyl)aniline
CID 63422940
2,5-difluoro-4-methyl-N-(3-phenylbutyl)aniline
CID 103584755
2,6-dichloro-N-(3-phenylbutyl)aniline
CID 65469702
4-bromo-2,6-dichloro-N-(3-phenylbutyl)aniline
CID 63425134
4-bromo-2,6-difluoro-N-(2-phenylpropyl)aniline
CID 65470059
4-methyl-1-N-(3-phenylbutyl)benzene-1,2-diamine
CID 62988549
2,6-dichloro-4-(3-phenylbutylamino)phenol
CID 107679289
4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine
CID 55139207
2-chloro-5-methyl-4-N-(3-phenylbutyl)benzene-1,4-diamine
CID 115554911
4-methoxy-N-(3-phenylbutyl)aniline
CID 15317290
2,6-difluoro-1-N-(3-methyl-2-propan-2-ylbutyl)benzene-1,4-diamine
CID 102903579

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-1-N-(3-phenylbutyl)benzene-1,4-diamine?
The IUPAC name of 2,6-difluoro-1-N-(3-phenylbutyl)benzene-1,4-diamine (CID 62986800) is 2,6-difluoro-1-N-(3-phenylbutyl)benzene-1,4-diamine.
What is the SMILES notation for 2,6-difluoro-1-N-(3-phenylbutyl)benzene-1,4-diamine?
The canonical SMILES for 2,6-difluoro-1-N-(3-phenylbutyl)benzene-1,4-diamine is CC(CCNc1c(F)cc(N)cc1F)c1ccccc1.
What is the InChIKey of 2,6-difluoro-1-N-(3-phenylbutyl)benzene-1,4-diamine?
The InChIKey is PEBWPEJLNOBDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2/c1-11(12-5-3-2-4-6-12)7-8-20-16-14(17)9-13(19)10-15(16)18/h2-6,9-11,20H,7-8,19H2,1H3.
What are the key properties of 2,6-difluoro-1-N-(3-phenylbutyl)benzene-1,4-diamine?
2,6-difluoro-1-N-(3-phenylbutyl)benzene-1,4-diamine has a molecular weight of 276.33 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-1-N-(3-phenylbutyl)benzene-1,4-diamine is sourced from PubChem (CID 62986800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).