2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine

C11H16BrFN2 — CID 104776446

IUPAC2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine
SMILESCC(C)C(CN)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C11H16BrFN2/c1-7(2)11(6-14)15-8-3-4-10(13)9(12)5-8/h3-5,7,11,15H,6,14H2,1-2H3
InChIKeyDUBWVYMFLDHNGF-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.98
Rot. Bonds4

About 2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine

2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine (PubChem CID 104776446) has the molecular formula C11H16BrFN2 and a molecular weight of 275.17 g/mol. Its IUPAC name is 2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine
PubChem CID104776446
Molecular FormulaC11H16BrFN2
Molecular Weight275.17 g/mol
Exact Mass274.05
IUPAC Name2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine
SMILESCC(C)C(CN)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C11H16BrFN2/c1-7(2)11(6-14)15-8-3-4-10(13)9(12)5-8/h3-5,7,11,15H,6,14H2,1-2H3
InChIKeyDUBWVYMFLDHNGF-UHFFFAOYSA-N
XLogP2.98
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-(3,4-difluorophenyl)-3-methylbutane-1,2-diamine
CID 115137890
2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine
CID 115137867
4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile
CID 107280757
3-bromo-4-fluoro-N-pentan-3-ylaniline
CID 104776153
2-N-(3-bromophenyl)-3-methylbutane-1,2-diamine
CID 65377898
N-(3-bromo-4-fluorophenyl)-1-(4-fluorophenyl)ethane-1,2-diamine
CID 104776408
4-amino-3-(3-bromo-4-fluoroanilino)-N-propan-2-ylbutanamide
CID 104776364
N-(3-bromo-4-fluorophenyl)-1-(5-chloro-2-fluorophenyl)ethane-1,2-diamine
CID 114843404
2-N-(5-chloro-2-fluorophenyl)-3-methylbutane-1,2-diamine
CID 115137933
3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline
CID 104775807
2-[4-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol
CID 107274980
(2R)-2-amino-N-(3-bromo-4-fluorophenyl)-3-methylbutanamide
CID 104778265

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine?
The IUPAC name of 2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine (CID 104776446) is 2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine?
The canonical SMILES for 2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine is CC(C)C(CN)Nc1ccc(F)c(Br)c1.
What is the InChIKey of 2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine?
The InChIKey is DUBWVYMFLDHNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN2/c1-7(2)11(6-14)15-8-3-4-10(13)9(12)5-8/h3-5,7,11,15H,6,14H2,1-2H3.
What are the key properties of 2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine?
2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine has a molecular weight of 275.17 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine is sourced from PubChem (CID 104776446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).