4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine

C11H13BrF4N2 — CID 66109551

IUPAC4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
SMILESCCCN(CC(F)(F)F)c1cc(F)c(Br)cc1N
InChIInChI=1S/C11H13BrF4N2/c1-2-3-18(6-11(14,15)16)10-5-8(13)7(12)4-9(10)17/h4-5H,2-3,6,17H2,1H3
InChIKeyAYMXYJXNHZCMKK-UHFFFAOYSA-N
MW329.14 g/mol
LogP3.95
Rot. Bonds4

About 4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine

4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine (PubChem CID 66109551) has the molecular formula C11H13BrF4N2 and a molecular weight of 329.14 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
PubChem CID66109551
Molecular FormulaC11H13BrF4N2
Molecular Weight329.14 g/mol
Exact Mass328.02
IUPAC Name4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
SMILESCCCN(CC(F)(F)F)c1cc(F)c(Br)cc1N
InChIInChI=1S/C11H13BrF4N2/c1-2-3-18(6-11(14,15)16)10-5-8(13)7(12)4-9(10)17/h4-5H,2-3,6,17H2,1H3
InChIKeyAYMXYJXNHZCMKK-UHFFFAOYSA-N
XLogP3.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.95
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-chloro-5-fluoro-2-N-propyl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 114088984
4-bromo-2,5-difluoro-N,N-dipropylaniline
CID 107612880
2-[2-amino-4,5-difluoro-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 112751860
4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine
CID 102991268
4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66111537
3-bromo-2-N-propyl-2-N-(2,2,2-trifluoroethyl)pyridine-2,5-diamine
CID 79534722
5-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 114890593
4-(aminomethyl)-3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 107274847
4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 116735744
5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 63566929
3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82797615
5-bromo-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 80814938

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine (CID 66109551) is 4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine is CCCN(CC(F)(F)F)c1cc(F)c(Br)cc1N.
What is the InChIKey of 4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
The InChIKey is AYMXYJXNHZCMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF4N2/c1-2-3-18(6-11(14,15)16)10-5-8(13)7(12)4-9(10)17/h4-5H,2-3,6,17H2,1H3.
What are the key properties of 4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine has a molecular weight of 329.14 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine is sourced from PubChem (CID 66109551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).