4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride

C11H17ClF2NO3P — CID 21088749

IUPAC4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(N)cc1.Cl
InChIInChI=1S/C11H16F2NO3P.ClH/c1-3-16-18(15,17-4-2)11(12,13)9-5-7-10(14)8-6-9;/h5-8H,3-4,14H2,1-2H3;1H
InChIKeyPWSKVWISZSYRMP-UHFFFAOYSA-N
MW315.68 g/mol
LogP4.01
Rot. Bonds6

About 4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride

4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride (PubChem CID 21088749) has the molecular formula C11H17ClF2NO3P and a molecular weight of 315.68 g/mol. Its IUPAC name is 4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride.

Molecular Properties

Compound Name4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride
PubChem CID21088749
Molecular FormulaC11H17ClF2NO3P
Molecular Weight315.68 g/mol
Exact Mass315.06
IUPAC Name4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(N)cc1.Cl
InChIInChI=1S/C11H16F2NO3P.ClH/c1-3-16-18(15,17-4-2)11(12,13)9-5-7-10(14)8-6-9;/h5-8H,3-4,14H2,1-2H3;1H
InChIKeyPWSKVWISZSYRMP-UHFFFAOYSA-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 ≤ 500315.68
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[diethoxyphosphoryl(difluoro)methyl]-4-methoxybenzene
CID 15272442
3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-en-1-ol
CID 91554178
(E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate
CID 152758125
tert-butyl 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-enoate
CID 74007963
N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]benzenesulfonamide
CID 86605697
N,N-bis[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-phenylethanesulfonamide
CID 86605689
2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
CID 15446190
(2,3,4,5,6-pentachlorophenyl) (E)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]but-2-enoate
CID 53248038
(1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine
CID 124518457
2-diethoxyphosphoryl-5-(trifluoromethyl)aniline
CID 166609975
(1R)-1-(4-chlorophenyl)-1-diethoxyphosphorylethanamine
CID 74762983
4-diethoxyphosphorylsulfanylaniline
CID 102108061

Frequently Asked Questions

What is the IUPAC name of 4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride?
The IUPAC name of 4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride (CID 21088749) is 4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride.
What is the SMILES notation for 4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride?
The canonical SMILES for 4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride is CCOP(=O)(OCC)C(F)(F)c1ccc(N)cc1.Cl.
What is the InChIKey of 4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride?
The InChIKey is PWSKVWISZSYRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2NO3P.ClH/c1-3-16-18(15,17-4-2)11(12,13)9-5-7-10(14)8-6-9;/h5-8H,3-4,14H2,1-2H3;1H.
What are the key properties of 4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride?
4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride has a molecular weight of 315.68 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 4-[diethoxyphosphoryl(difluoro)methyl]aniline;hydrochloride is sourced from PubChem (CID 21088749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).