4-chloro-5-fluoro-6-(1-phenylethoxy)benzene-1,3-diamine

C14H14ClFN2O — CID 103553678

IUPAC4-chloro-5-fluoro-6-(1-phenylethoxy)benzene-1,3-diamine
SMILESCC(Oc1c(N)cc(N)c(Cl)c1F)c1ccccc1
InChIInChI=1S/C14H14ClFN2O/c1-8(9-5-3-2-4-6-9)19-14-11(18)7-10(17)12(15)13(14)16/h2-8H,17-18H2,1H3
InChIKeyBCZMNBRBQDUBPQ-UHFFFAOYSA-N
MW280.73 g/mol
LogP3.78
Rot. Bonds3

About 4-chloro-5-fluoro-6-(1-phenylethoxy)benzene-1,3-diamine

4-chloro-5-fluoro-6-(1-phenylethoxy)benzene-1,3-diamine (PubChem CID 103553678) has the molecular formula C14H14ClFN2O and a molecular weight of 280.73 g/mol. Its IUPAC name is 4-chloro-5-fluoro-6-(1-phenylethoxy)benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-6-(1-phenylethoxy)benzene-1,3-diamine
PubChem CID103553678
Molecular FormulaC14H14ClFN2O
Molecular Weight280.73 g/mol
Exact Mass280.08
IUPAC Name4-chloro-5-fluoro-6-(1-phenylethoxy)benzene-1,3-diamine
SMILESCC(Oc1c(N)cc(N)c(Cl)c1F)c1ccccc1
InChIInChI=1S/C14H14ClFN2O/c1-8(9-5-3-2-4-6-9)19-14-11(18)7-10(17)12(15)13(14)16/h2-8H,17-18H2,1H3
InChIKeyBCZMNBRBQDUBPQ-UHFFFAOYSA-N
XLogP3.78
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-fluoro-6-(4-propan-2-ylphenoxy)benzene-1,3-diamine
CID 103553624
3-methyl-2-(1-phenylethoxy)aniline
CID 115550879
2-chloro-5-methyl-4-(1-phenylethoxy)aniline
CID 115555256
2-chloro-5-(1-phenylethoxy)aniline
CID 58022217
2,3-dimethyl-9,10-bis(1-phenylethoxy)anthracene
CID 23450424
2-methyl-4-[(1S)-1-phenylethoxy]aniline
CID 51684094
5-fluoro-2-methoxy-4-(1-phenylethoxy)aniline
CID 107259817
1-chloro-2-fluoro-4-(1-phenylethoxy)benzene
CID 82726969
3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione
CID 18352407
1-phenylethyl 3-amino-4,5-dichlorobenzoate
CID 61308316
4-chloro-5-fluoro-6-pentoxybenzene-1,3-diamine
CID 103553723
4-chloro-2-methyl-6-(1-phenylethoxy)pyrimidine
CID 62483949

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-6-(1-phenylethoxy)benzene-1,3-diamine?
The IUPAC name of 4-chloro-5-fluoro-6-(1-phenylethoxy)benzene-1,3-diamine (CID 103553678) is 4-chloro-5-fluoro-6-(1-phenylethoxy)benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-6-(1-phenylethoxy)benzene-1,3-diamine?
The canonical SMILES for 4-chloro-5-fluoro-6-(1-phenylethoxy)benzene-1,3-diamine is CC(Oc1c(N)cc(N)c(Cl)c1F)c1ccccc1.
What is the InChIKey of 4-chloro-5-fluoro-6-(1-phenylethoxy)benzene-1,3-diamine?
The InChIKey is BCZMNBRBQDUBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O/c1-8(9-5-3-2-4-6-9)19-14-11(18)7-10(17)12(15)13(14)16/h2-8H,17-18H2,1H3.
What are the key properties of 4-chloro-5-fluoro-6-(1-phenylethoxy)benzene-1,3-diamine?
4-chloro-5-fluoro-6-(1-phenylethoxy)benzene-1,3-diamine has a molecular weight of 280.73 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-6-(1-phenylethoxy)benzene-1,3-diamine is sourced from PubChem (CID 103553678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).