3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine

C13H21FN2 — CID 61464315

IUPAC3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine
SMILESCCCCCC(C)Nc1cccc(F)c1N
InChIInChI=1S/C13H21FN2/c1-3-4-5-7-10(2)16-12-9-6-8-11(14)13(12)15/h6,8-10,16H,3-5,7,15H2,1-2H3
InChIKeyHLEKTPPGFTYRLU-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.79
Rot. Bonds6

About 3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine

3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine (PubChem CID 61464315) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is 3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine
PubChem CID61464315
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC Name3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine
SMILESCCCCCC(C)Nc1cccc(F)c1N
InChIInChI=1S/C13H21FN2/c1-3-4-5-7-10(2)16-12-9-6-8-11(14)13(12)15/h6,8-10,16H,3-5,7,15H2,1-2H3
InChIKeyHLEKTPPGFTYRLU-UHFFFAOYSA-N
XLogP3.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.79
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

3-fluoro-2-iodo-N-octan-2-ylaniline
CID 114258341
3-fluoro-N-heptan-2-yl-2-nitroaniline
CID 55220443
2,6-difluoro-N-heptan-2-ylaniline
CID 43123890
2-fluoro-6-(heptan-2-ylamino)benzoic acid
CID 79522598
2,6-difluoro-N-octan-2-ylaniline
CID 11356906
3-N-heptan-2-yl-2-methylbenzene-1,3-diamine
CID 63076426
methyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 113332721
ethyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 115545216
3-fluoro-1-N-[4-(furan-2-yl)butan-2-yl]benzene-1,2-diamine
CID 54968206
3-fluoro-1-N-(2-methylpentan-3-yl)benzene-1,2-diamine
CID 61469418
3-fluoro-1-N-(3-methylpentan-2-yl)benzene-1,2-diamine
CID 61463530
3-fluoro-1-N-[1-(4-fluorophenyl)propan-2-yl]benzene-1,2-diamine
CID 62996546

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine?
The IUPAC name of 3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine (CID 61464315) is 3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine?
The canonical SMILES for 3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine is CCCCCC(C)Nc1cccc(F)c1N.
What is the InChIKey of 3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine?
The InChIKey is HLEKTPPGFTYRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-3-4-5-7-10(2)16-12-9-6-8-11(14)13(12)15/h6,8-10,16H,3-5,7,15H2,1-2H3.
What are the key properties of 3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine?
3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine has a molecular weight of 224.32 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 61464315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).