1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine

C10H12BrFN2O2 — CID 66111121

IUPAC1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine
SMILESCCC(N)Cc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrFN2O2/c1-2-7(13)3-6-4-9(12)8(11)5-10(6)14(15)16/h4-5,7H,2-3,13H2,1H3
InChIKeyWBJXAMJUTXZNKP-UHFFFAOYSA-N
MW291.12 g/mol
LogP2.78
Rot. Bonds4

About 1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine

1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine (PubChem CID 66111121) has the molecular formula C10H12BrFN2O2 and a molecular weight of 291.12 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine
PubChem CID66111121
Molecular FormulaC10H12BrFN2O2
Molecular Weight291.12 g/mol
Exact Mass290.01
IUPAC Name1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine
SMILESCCC(N)Cc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrFN2O2/c1-2-7(13)3-6-4-9(12)8(11)5-10(6)14(15)16/h4-5,7H,2-3,13H2,1H3
InChIKeyWBJXAMJUTXZNKP-UHFFFAOYSA-N
XLogP2.78
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine
CID 66110527
1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine
CID 66109943
2-(4-bromo-5-fluoro-2-nitrophenyl)ethanol
CID 156503052
3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one
CID 66112684
1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene
CID 66100124
4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide
CID 63197153
4-bromo-5-fluoro-N-(1-methoxybutan-2-yl)-2-nitroaniline
CID 66110283
2-bromo-5-fluoro-4-nitroaniline
CID 57488513
1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one
CID 103483442
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine
CID 103484351
4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline
CID 66111065
ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate
CID 103483106

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine?
The IUPAC name of 1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine (CID 66111121) is 1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine.
What is the SMILES notation for 1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine?
The canonical SMILES for 1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine is CCC(N)Cc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine?
The InChIKey is WBJXAMJUTXZNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2O2/c1-2-7(13)3-6-4-9(12)8(11)5-10(6)14(15)16/h4-5,7H,2-3,13H2,1H3.
What are the key properties of 1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine?
1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine has a molecular weight of 291.12 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine is sourced from PubChem (CID 66111121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).