[(3-fluoro-4-methylanilino)-(4-propan-2-ylphenyl)methyl]phosphonic acid

C17H21FNO3P — CID 42948672

IUPAC[(3-fluoro-4-methylanilino)-(4-propan-2-ylphenyl)methyl]phosphonic acid
SMILESCc1ccc(NC(c2ccc(C(C)C)cc2)P(=O)(O)O)cc1F
InChIInChI=1S/C17H21FNO3P/c1-11(2)13-5-7-14(8-6-13)17(23(20,21)22)19-15-9-4-12(3)16(18)10-15/h4-11,17,19H,1-3H3,(H2,20,21,22)
InChIKeyQSVQBTGIFVSMHU-UHFFFAOYSA-N
MW337.33 g/mol
LogP4.55
Rot. Bonds5

About [(3-fluoro-4-methylanilino)-(4-propan-2-ylphenyl)methyl]phosphonic acid

[(3-fluoro-4-methylanilino)-(4-propan-2-ylphenyl)methyl]phosphonic acid (PubChem CID 42948672) has the molecular formula C17H21FNO3P and a molecular weight of 337.33 g/mol. Its IUPAC name is [(3-fluoro-4-methylanilino)-(4-propan-2-ylphenyl)methyl]phosphonic acid.

Molecular Properties

Compound Name[(3-fluoro-4-methylanilino)-(4-propan-2-ylphenyl)methyl]phosphonic acid
PubChem CID42948672
Molecular FormulaC17H21FNO3P
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name[(3-fluoro-4-methylanilino)-(4-propan-2-ylphenyl)methyl]phosphonic acid
SMILESCc1ccc(NC(c2ccc(C(C)C)cc2)P(=O)(O)O)cc1F
InChIInChI=1S/C17H21FNO3P/c1-11(2)13-5-7-14(8-6-13)17(23(20,21)22)19-15-9-4-12(3)16(18)10-15/h4-11,17,19H,1-3H3,(H2,20,21,22)
InChIKeyQSVQBTGIFVSMHU-UHFFFAOYSA-N
XLogP4.55
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,4-dichlorophenyl)ethyl]-3-fluoro-4-methylaniline
CID 43110873
N-(1,1-difluoropropan-2-yl)-3-fluoro-4-methylaniline
CID 102867861
3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43093299
2-(3-fluoro-4-methylanilino)-N-naphthalen-2-ylpropanamide
CID 78708039
2-fluoro-4-[1-(3-fluoro-4-methylphenyl)ethyl]-1-methylbenzene
CID 145113474
3-fluoro-4-methyl-N-(4-methylpentan-2-yl)aniline
CID 43098407
2-(3-fluoro-4-methylanilino)-N-(2-methoxyethyl)propanamide
CID 43087306
2-(3-fluoro-4-methylanilino)-N-(4-methylphenyl)propanamide
CID 60638752
1,4-di(propan-2-yl)benzene;phosphoric acid
CID 174794178
N-(3-fluoro-4-methylphenyl)-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
CID 24537348
[(3,4-dimethylanilino)-phosphonomethyl]phosphonic acid
CID 87605187
3-fluoro-N-[1-(2-fluorophenyl)ethyl]-4-methylaniline
CID 43195584

Frequently Asked Questions

What is the IUPAC name of [(3-fluoro-4-methylanilino)-(4-propan-2-ylphenyl)methyl]phosphonic acid?
The IUPAC name of [(3-fluoro-4-methylanilino)-(4-propan-2-ylphenyl)methyl]phosphonic acid (CID 42948672) is [(3-fluoro-4-methylanilino)-(4-propan-2-ylphenyl)methyl]phosphonic acid.
What is the SMILES notation for [(3-fluoro-4-methylanilino)-(4-propan-2-ylphenyl)methyl]phosphonic acid?
The canonical SMILES for [(3-fluoro-4-methylanilino)-(4-propan-2-ylphenyl)methyl]phosphonic acid is Cc1ccc(NC(c2ccc(C(C)C)cc2)P(=O)(O)O)cc1F.
What is the InChIKey of [(3-fluoro-4-methylanilino)-(4-propan-2-ylphenyl)methyl]phosphonic acid?
The InChIKey is QSVQBTGIFVSMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FNO3P/c1-11(2)13-5-7-14(8-6-13)17(23(20,21)22)19-15-9-4-12(3)16(18)10-15/h4-11,17,19H,1-3H3,(H2,20,21,22).
What are the key properties of [(3-fluoro-4-methylanilino)-(4-propan-2-ylphenyl)methyl]phosphonic acid?
[(3-fluoro-4-methylanilino)-(4-propan-2-ylphenyl)methyl]phosphonic acid has a molecular weight of 337.33 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-fluoro-4-methylanilino)-(4-propan-2-ylphenyl)methyl]phosphonic acid is sourced from PubChem (CID 42948672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).