(2S)-1-N-(4-chloro-2-fluoro-5-methoxyphenyl)propane-1,2-diamine

C10H14ClFN2O — CID 153066212

IUPAC(2S)-1-N-(4-chloro-2-fluoro-5-methoxyphenyl)propane-1,2-diamine
SMILESCOc1cc(NC[C@H](C)N)c(F)cc1Cl
InChIInChI=1S/C10H14ClFN2O/c1-6(13)5-14-9-4-10(15-2)7(11)3-8(9)12/h3-4,6,14H,5,13H2,1-2H3/t6-/m0/s1
InChIKeyVKKWCYCNRVDMDE-LURJTMIESA-N
MW232.69 g/mol
LogP2.25
Rot. Bonds4

About (2S)-1-N-(4-chloro-2-fluoro-5-methoxyphenyl)propane-1,2-diamine

(2S)-1-N-(4-chloro-2-fluoro-5-methoxyphenyl)propane-1,2-diamine (PubChem CID 153066212) has the molecular formula C10H14ClFN2O and a molecular weight of 232.69 g/mol. Its IUPAC name is (2S)-1-N-(4-chloro-2-fluoro-5-methoxyphenyl)propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-(4-chloro-2-fluoro-5-methoxyphenyl)propane-1,2-diamine
PubChem CID153066212
Molecular FormulaC10H14ClFN2O
Molecular Weight232.69 g/mol
Exact Mass232.08
IUPAC Name(2S)-1-N-(4-chloro-2-fluoro-5-methoxyphenyl)propane-1,2-diamine
SMILESCOc1cc(NC[C@H](C)N)c(F)cc1Cl
InChIInChI=1S/C10H14ClFN2O/c1-6(13)5-14-9-4-10(15-2)7(11)3-8(9)12/h3-4,6,14H,5,13H2,1-2H3/t6-/m0/s1
InChIKeyVKKWCYCNRVDMDE-LURJTMIESA-N
XLogP2.25
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(4-chloro-2-fluoro-5-methoxyphenyl)propane-1,2-diamine?
The IUPAC name of (2S)-1-N-(4-chloro-2-fluoro-5-methoxyphenyl)propane-1,2-diamine (CID 153066212) is (2S)-1-N-(4-chloro-2-fluoro-5-methoxyphenyl)propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-(4-chloro-2-fluoro-5-methoxyphenyl)propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-(4-chloro-2-fluoro-5-methoxyphenyl)propane-1,2-diamine is COc1cc(NC[C@H](C)N)c(F)cc1Cl.
What is the InChIKey of (2S)-1-N-(4-chloro-2-fluoro-5-methoxyphenyl)propane-1,2-diamine?
The InChIKey is VKKWCYCNRVDMDE-LURJTMIESA-N. The full InChI is InChI=1S/C10H14ClFN2O/c1-6(13)5-14-9-4-10(15-2)7(11)3-8(9)12/h3-4,6,14H,5,13H2,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-1-N-(4-chloro-2-fluoro-5-methoxyphenyl)propane-1,2-diamine?
(2S)-1-N-(4-chloro-2-fluoro-5-methoxyphenyl)propane-1,2-diamine has a molecular weight of 232.69 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(4-chloro-2-fluoro-5-methoxyphenyl)propane-1,2-diamine is sourced from PubChem (CID 153066212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).