4-chloro-3-fluoro-2-N-prop-2-enylbenzene-1,2-diamine

C9H10ClFN2 — CID 130507300

IUPAC4-chloro-3-fluoro-2-N-prop-2-enylbenzene-1,2-diamine
SMILESC=CCNc1c(N)ccc(Cl)c1F
InChIInChI=1S/C9H10ClFN2/c1-2-5-13-9-7(12)4-3-6(10)8(9)11/h2-4,13H,1,5,12H2
InChIKeyUWGAYDIBXNQIKJ-UHFFFAOYSA-N
MW200.64 g/mol
LogP2.66
Rot. Bonds3

About 4-chloro-3-fluoro-2-N-prop-2-enylbenzene-1,2-diamine

4-chloro-3-fluoro-2-N-prop-2-enylbenzene-1,2-diamine (PubChem CID 130507300) has the molecular formula C9H10ClFN2 and a molecular weight of 200.64 g/mol. Its IUPAC name is 4-chloro-3-fluoro-2-N-prop-2-enylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-3-fluoro-2-N-prop-2-enylbenzene-1,2-diamine
PubChem CID130507300
Molecular FormulaC9H10ClFN2
Molecular Weight200.64 g/mol
Exact Mass200.05
IUPAC Name4-chloro-3-fluoro-2-N-prop-2-enylbenzene-1,2-diamine
SMILESC=CCNc1c(N)ccc(Cl)c1F
InChIInChI=1S/C9H10ClFN2/c1-2-5-13-9-7(12)4-3-6(10)8(9)11/h2-4,13H,1,5,12H2
InChIKeyUWGAYDIBXNQIKJ-UHFFFAOYSA-N
XLogP2.66
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.64
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(6-amino-3-chloro-2-fluoroanilino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 114271169
3-chloro-2-fluoro-N-prop-2-enylaniline
CID 62139735
4-chloro-3-fluoro-2-N-[(5-methylthiophen-2-yl)methyl]benzene-1,2-diamine
CID 114271108
2-chloro-1-N-prop-2-enylbenzene-1,4-diamine
CID 15219986
2-N-butan-2-yl-4-chloro-3-fluorobenzene-1,2-diamine
CID 130507281
4-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-1,2-diamine
CID 114271133
1-(6-amino-3-chloro-2-fluoroanilino)-4-methoxy-2-methylbutan-2-ol
CID 114271170
4-chloro-3-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 114271173
6-chloro-5-N-prop-2-enylpyrimidine-4,5-diamine
CID 11600794
2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
CID 62533702
4-chloro-2-ethyl-3-fluoroaniline
CID 134444327
6-amino-3-chloro-2-fluorobenzaldehyde
CID 126525308

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-2-N-prop-2-enylbenzene-1,2-diamine?
The IUPAC name of 4-chloro-3-fluoro-2-N-prop-2-enylbenzene-1,2-diamine (CID 130507300) is 4-chloro-3-fluoro-2-N-prop-2-enylbenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-3-fluoro-2-N-prop-2-enylbenzene-1,2-diamine?
The canonical SMILES for 4-chloro-3-fluoro-2-N-prop-2-enylbenzene-1,2-diamine is C=CCNc1c(N)ccc(Cl)c1F.
What is the InChIKey of 4-chloro-3-fluoro-2-N-prop-2-enylbenzene-1,2-diamine?
The InChIKey is UWGAYDIBXNQIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN2/c1-2-5-13-9-7(12)4-3-6(10)8(9)11/h2-4,13H,1,5,12H2.
What are the key properties of 4-chloro-3-fluoro-2-N-prop-2-enylbenzene-1,2-diamine?
4-chloro-3-fluoro-2-N-prop-2-enylbenzene-1,2-diamine has a molecular weight of 200.64 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-2-N-prop-2-enylbenzene-1,2-diamine is sourced from PubChem (CID 130507300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).