4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine

C11H14BrFN2 — CID 116735579

IUPAC4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine
SMILESCN(CC1CC1)c1cc(Br)c(F)cc1N
InChIInChI=1S/C11H14BrFN2/c1-15(6-7-2-3-7)11-4-8(12)9(13)5-10(11)14/h4-5,7H,2-3,6,14H2,1H3
InChIKeyKTWXGCXNTVSTAQ-UHFFFAOYSA-N
MW273.15 g/mol
LogP3.02
Rot. Bonds3

About 4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine

4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine (PubChem CID 116735579) has the molecular formula C11H14BrFN2 and a molecular weight of 273.15 g/mol. Its IUPAC name is 4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine
PubChem CID116735579
Molecular FormulaC11H14BrFN2
Molecular Weight273.15 g/mol
Exact Mass272.03
IUPAC Name4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine
SMILESCN(CC1CC1)c1cc(Br)c(F)cc1N
InChIInChI=1S/C11H14BrFN2/c1-15(6-7-2-3-7)11-4-8(12)9(13)5-10(11)14/h4-5,7H,2-3,6,14H2,1H3
InChIKeyKTWXGCXNTVSTAQ-UHFFFAOYSA-N
XLogP3.02
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.15
LogP ≤ 53.02
H-Bond Donors ≤ 51
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-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine (CID 116735579) is 4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine is CN(CC1CC1)c1cc(Br)c(F)cc1N.
What is the InChIKey of 4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine?
The InChIKey is KTWXGCXNTVSTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2/c1-15(6-7-2-3-7)11-4-8(12)9(13)5-10(11)14/h4-5,7H,2-3,6,14H2,1H3.
What are the key properties of 4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine?
4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine has a molecular weight of 273.15 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(cyclopropylmethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 116735579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).