4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine

C14H14BrFN2 — CID 89287608

IUPAC4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine
SMILESC[C@@H](Nc1cc(Br)c(F)cc1N)c1ccccc1
InChIInChI=1S/C14H14BrFN2/c1-9(10-5-3-2-4-6-10)18-14-7-11(15)12(16)8-13(14)17/h2-9,18H,17H2,1H3/t9-/m1/s1
InChIKeyMQKILKMUYCXGIB-SECBINFHSA-N
MW309.18 g/mol
LogP4.34
Rot. Bonds3

About 4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine

4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine (PubChem CID 89287608) has the molecular formula C14H14BrFN2 and a molecular weight of 309.18 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine
PubChem CID89287608
Molecular FormulaC14H14BrFN2
Molecular Weight309.18 g/mol
Exact Mass308.03
IUPAC Name4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine
SMILESC[C@@H](Nc1cc(Br)c(F)cc1N)c1ccccc1
InChIInChI=1S/C14H14BrFN2/c1-9(10-5-3-2-4-6-10)18-14-7-11(15)12(16)8-13(14)17/h2-9,18H,17H2,1H3/t9-/m1/s1
InChIKeyMQKILKMUYCXGIB-SECBINFHSA-N
XLogP4.34
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.18
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-fluoro-2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
CID 116735510
4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 116735659
4-fluoro-5-methyl-1-N-[1-(4-methylphenyl)ethyl]benzene-1,2-diamine
CID 103590140
2-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
CID 172882995
4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine
CID 114129629
4-bromo-5-fluoro-2-N-[1-(furan-2-yl)propan-2-yl]benzene-1,2-diamine
CID 116735654
2,5-difluoro-N-(1-phenylethyl)aniline
CID 43178058
N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-phenylethanamine
CID 43755957
2-fluoro-4-methyl-N-(1-phenylethyl)aniline
CID 43088352
3-amino-4-(1-phenylethylamino)benzaldehyde
CID 166842127
2-N-[1-(4-bromophenyl)ethyl]-4-fluorobenzene-1,2-diamine
CID 55068059
5-bromo-N-[1-(2,6-difluorophenyl)ethyl]-2,4-difluoroaniline
CID 102852745

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine (CID 89287608) is 4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine is C[C@@H](Nc1cc(Br)c(F)cc1N)c1ccccc1.
What is the InChIKey of 4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine?
The InChIKey is MQKILKMUYCXGIB-SECBINFHSA-N. The full InChI is InChI=1S/C14H14BrFN2/c1-9(10-5-3-2-4-6-10)18-14-7-11(15)12(16)8-13(14)17/h2-9,18H,17H2,1H3/t9-/m1/s1.
What are the key properties of 4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine?
4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine has a molecular weight of 309.18 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine is sourced from PubChem (CID 89287608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).