4-bromo-5-fluoro-2-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzene-1,2-diamine

C16H24BrFN2 — CID 116736120

IUPAC4-bromo-5-fluoro-2-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzene-1,2-diamine
SMILESCC(C)CC1(CNc2cc(Br)c(F)cc2N)CCCC1
InChIInChI=1S/C16H24BrFN2/c1-11(2)9-16(5-3-4-6-16)10-20-15-7-12(17)13(18)8-14(15)19/h7-8,11,20H,3-6,9-10,19H2,1-2H3
InChIKeyBEIKRRXZSSYOPN-UHFFFAOYSA-N
MW343.28 g/mol
LogP5.19
Rot. Bonds5

About 4-bromo-5-fluoro-2-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzene-1,2-diamine

4-bromo-5-fluoro-2-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzene-1,2-diamine (PubChem CID 116736120) has the molecular formula C16H24BrFN2 and a molecular weight of 343.28 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzene-1,2-diamine
PubChem CID116736120
Molecular FormulaC16H24BrFN2
Molecular Weight343.28 g/mol
Exact Mass342.11
IUPAC Name4-bromo-5-fluoro-2-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzene-1,2-diamine
SMILESCC(C)CC1(CNc2cc(Br)c(F)cc2N)CCCC1
InChIInChI=1S/C16H24BrFN2/c1-11(2)9-16(5-3-4-6-16)10-20-15-7-12(17)13(18)8-14(15)19/h7-8,11,20H,3-6,9-10,19H2,1-2H3
InChIKeyBEIKRRXZSSYOPN-UHFFFAOYSA-N
XLogP5.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.28
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-2-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzene-1,2-diamine (CID 116736120) is 4-bromo-5-fluoro-2-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-2-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-2-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzene-1,2-diamine is CC(C)CC1(CNc2cc(Br)c(F)cc2N)CCCC1.
What is the InChIKey of 4-bromo-5-fluoro-2-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzene-1,2-diamine?
The InChIKey is BEIKRRXZSSYOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN2/c1-11(2)9-16(5-3-4-6-16)10-20-15-7-12(17)13(18)8-14(15)19/h7-8,11,20H,3-6,9-10,19H2,1-2H3.
What are the key properties of 4-bromo-5-fluoro-2-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzene-1,2-diamine?
4-bromo-5-fluoro-2-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzene-1,2-diamine has a molecular weight of 343.28 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-N-[[1-(2-methylpropyl)cyclopentyl]methyl]benzene-1,2-diamine is sourced from PubChem (CID 116736120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).