4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine

C14H20BrFN2 — CID 116735733

IUPAC4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine
SMILESCC(C)CCN(c1cc(Br)c(F)cc1N)C1CC1
InChIInChI=1S/C14H20BrFN2/c1-9(2)5-6-18(10-3-4-10)14-7-11(15)12(16)8-13(14)17/h7-10H,3-6,17H2,1-2H3
InChIKeyDUFCQCRZVMDDJJ-UHFFFAOYSA-N
MW315.23 g/mol
LogP4.19
Rot. Bonds5

About 4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine

4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine (PubChem CID 116735733) has the molecular formula C14H20BrFN2 and a molecular weight of 315.23 g/mol. Its IUPAC name is 4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine
PubChem CID116735733
Molecular FormulaC14H20BrFN2
Molecular Weight315.23 g/mol
Exact Mass314.08
IUPAC Name4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine
SMILESCC(C)CCN(c1cc(Br)c(F)cc1N)C1CC1
InChIInChI=1S/C14H20BrFN2/c1-9(2)5-6-18(10-3-4-10)14-7-11(15)12(16)8-13(14)17/h7-10H,3-6,17H2,1-2H3
InChIKeyDUFCQCRZVMDDJJ-UHFFFAOYSA-N
XLogP4.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 116735744
1-N-cyclopropyl-3-fluoro-1-N-(3-methylbutyl)benzene-1,2-diamine
CID 78973859
4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 116735743
1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 78973880
1-N-cyclopropyl-4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine
CID 63592082
4-bromo-2-N-(1-cyclopropylethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 116735526
2-N-cyclopropyl-4-(difluoromethoxy)-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 63591908
2-N-cyclopropyl-4-ethoxy-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 63594476
2-(2-amino-N-cyclopropyl-4-fluoro-5-methylanilino)ethanol
CID 103590173
1-N-benzyl-4-bromo-1-N-cyclopropyl-5-fluorobenzene-1,2-diamine
CID 66112076
2-amino-5-bromo-N-cyclopropyl-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 106491500
3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide
CID 82804547

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine (CID 116735733) is 4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine is CC(C)CCN(c1cc(Br)c(F)cc1N)C1CC1.
What is the InChIKey of 4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine?
The InChIKey is DUFCQCRZVMDDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2/c1-9(2)5-6-18(10-3-4-10)14-7-11(15)12(16)8-13(14)17/h7-10H,3-6,17H2,1-2H3.
What are the key properties of 4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine?
4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine has a molecular weight of 315.23 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine is sourced from PubChem (CID 116735733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).