1-N-butyl-3-fluorobenzene-1,2-diamine

C10H15FN2 — CID 60783282

IUPAC1-N-butyl-3-fluorobenzene-1,2-diamine
SMILESCCCCNc1cccc(F)c1N
InChIInChI=1S/C10H15FN2/c1-2-3-7-13-9-6-4-5-8(11)10(9)12/h4-6,13H,2-3,7,12H2,1H3
InChIKeyMZTWRDVOELMTJN-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.62
Rot. Bonds4

About 1-N-butyl-3-fluorobenzene-1,2-diamine

1-N-butyl-3-fluorobenzene-1,2-diamine (PubChem CID 60783282) has the molecular formula C10H15FN2 and a molecular weight of 182.24 g/mol. Its IUPAC name is 1-N-butyl-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-butyl-3-fluorobenzene-1,2-diamine
PubChem CID60783282
Molecular FormulaC10H15FN2
Molecular Weight182.24 g/mol
Exact Mass182.12
IUPAC Name1-N-butyl-3-fluorobenzene-1,2-diamine
SMILESCCCCNc1cccc(F)c1N
InChIInChI=1S/C10H15FN2/c1-2-3-7-13-9-6-4-5-8(11)10(9)12/h4-6,13H,2-3,7,12H2,1H3
InChIKeyMZTWRDVOELMTJN-UHFFFAOYSA-N
XLogP2.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.62
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-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine
CID 150244953
3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine
CID 115324654
3-fluoro-1-N-(2-methoxyethyl)benzene-1,2-diamine
CID 53255756
3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine
CID 114097543
1-N-(2,2-dimethylpropyl)-3-fluorobenzene-1,2-diamine
CID 61167849
3-fluoro-2-methyl-N-octylaniline
CID 55191614
3-chloro-1-N-decylbenzene-1,2-diamine
CID 104834723
3-chloro-1-N-hexylbenzene-1,2-diamine
CID 104834589
3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine
CID 61464315
1-N-[2-(4-chlorophenyl)ethyl]-3-fluorobenzene-1,2-diamine
CID 61380758
2-fluoro-6-(pentylamino)benzenecarbothioamide
CID 79513321
3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea
CID 83116888

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-3-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-butyl-3-fluorobenzene-1,2-diamine (CID 60783282) is 1-N-butyl-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-butyl-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-butyl-3-fluorobenzene-1,2-diamine is CCCCNc1cccc(F)c1N.
What is the InChIKey of 1-N-butyl-3-fluorobenzene-1,2-diamine?
The InChIKey is MZTWRDVOELMTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2/c1-2-3-7-13-9-6-4-5-8(11)10(9)12/h4-6,13H,2-3,7,12H2,1H3.
What are the key properties of 1-N-butyl-3-fluorobenzene-1,2-diamine?
1-N-butyl-3-fluorobenzene-1,2-diamine has a molecular weight of 182.24 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 60783282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).