(S)-(6-chloro-2-fluoro-3-methylphenyl)-diethoxyphosphorylmethanamine

C12H18ClFNO3P — CID 171191856

IUPAC(S)-(6-chloro-2-fluoro-3-methylphenyl)-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1c(Cl)ccc(C)c1F
InChIInChI=1S/C12H18ClFNO3P/c1-4-17-19(16,18-5-2)12(15)10-9(13)7-6-8(3)11(10)14/h6-7,12H,4-5,15H2,1-3H3/t12-/m0/s1
InChIKeyKEAGRKGWIBJBDH-LBPRGKRZSA-N
MW309.71 g/mol
LogP4.01
Rot. Bonds6

About (S)-(6-chloro-2-fluoro-3-methylphenyl)-diethoxyphosphorylmethanamine

(S)-(6-chloro-2-fluoro-3-methylphenyl)-diethoxyphosphorylmethanamine (PubChem CID 171191856) has the molecular formula C12H18ClFNO3P and a molecular weight of 309.71 g/mol. Its IUPAC name is (S)-(6-chloro-2-fluoro-3-methylphenyl)-diethoxyphosphorylmethanamine.

Molecular Properties

Compound Name(S)-(6-chloro-2-fluoro-3-methylphenyl)-diethoxyphosphorylmethanamine
PubChem CID171191856
Molecular FormulaC12H18ClFNO3P
Molecular Weight309.71 g/mol
Exact Mass309.07
IUPAC Name(S)-(6-chloro-2-fluoro-3-methylphenyl)-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1c(Cl)ccc(C)c1F
InChIInChI=1S/C12H18ClFNO3P/c1-4-17-19(16,18-5-2)12(15)10-9(13)7-6-8(3)11(10)14/h6-7,12H,4-5,15H2,1-3H3/t12-/m0/s1
InChIKeyKEAGRKGWIBJBDH-LBPRGKRZSA-N
XLogP4.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-(2-chloro-6-methylphenyl)-diethoxyphosphorylmethanamine
CID 171192309
(S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine
CID 171191766
(R)-(4-chloro-3-methylphenyl)-diethoxyphosphorylmethanamine
CID 171192335
(R)-diethoxyphosphoryl-(3-fluoro-4-methylphenyl)methanamine
CID 171192177
(S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine
CID 171191778
(R)-(4-chlorophenyl)-diethoxyphosphorylmethanamine
CID 2313111
(R)-(5-bromo-2-chlorophenyl)-diethoxyphosphorylmethanamine
CID 171192167
(S)-diethoxyphosphoryl-(2,3-difluorophenyl)methanamine
CID 171191753
(S)-diethoxyphosphoryl-(2-fluorophenyl)methanamine
CID 171191639
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)pentan-1-amine;hydrochloride
CID 171209145
methyl (2S)-2-amino-2-(6-chloro-2-fluoro-3-methylphenyl)acetate;hydrochloride
CID 171209172
methyl (3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)propanoate
CID 171249430

Frequently Asked Questions

What is the IUPAC name of (S)-(6-chloro-2-fluoro-3-methylphenyl)-diethoxyphosphorylmethanamine?
The IUPAC name of (S)-(6-chloro-2-fluoro-3-methylphenyl)-diethoxyphosphorylmethanamine (CID 171191856) is (S)-(6-chloro-2-fluoro-3-methylphenyl)-diethoxyphosphorylmethanamine.
What is the SMILES notation for (S)-(6-chloro-2-fluoro-3-methylphenyl)-diethoxyphosphorylmethanamine?
The canonical SMILES for (S)-(6-chloro-2-fluoro-3-methylphenyl)-diethoxyphosphorylmethanamine is CCOP(=O)(OCC)[C@H](N)c1c(Cl)ccc(C)c1F.
What is the InChIKey of (S)-(6-chloro-2-fluoro-3-methylphenyl)-diethoxyphosphorylmethanamine?
The InChIKey is KEAGRKGWIBJBDH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18ClFNO3P/c1-4-17-19(16,18-5-2)12(15)10-9(13)7-6-8(3)11(10)14/h6-7,12H,4-5,15H2,1-3H3/t12-/m0/s1.
What are the key properties of (S)-(6-chloro-2-fluoro-3-methylphenyl)-diethoxyphosphorylmethanamine?
(S)-(6-chloro-2-fluoro-3-methylphenyl)-diethoxyphosphorylmethanamine has a molecular weight of 309.71 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(6-chloro-2-fluoro-3-methylphenyl)-diethoxyphosphorylmethanamine is sourced from PubChem (CID 171191856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).