[4-[(3,5-difluoroanilino)methyl]-2,6-dimethylphenyl]carbamic acid

C16H16F2N2O2 — CID 141140493

IUPAC[4-[(3,5-difluoroanilino)methyl]-2,6-dimethylphenyl]carbamic acid
SMILESCc1cc(CNc2cc(F)cc(F)c2)cc(C)c1NC(=O)O
InChIInChI=1S/C16H16F2N2O2/c1-9-3-11(4-10(2)15(9)20-16(21)22)8-19-14-6-12(17)5-13(18)7-14/h3-7,19-20H,8H2,1-2H3,(H,21,22)
InChIKeyBESVMMQBTGQFJG-UHFFFAOYSA-N
MW306.31 g/mol
LogP4.28
Rot. Bonds4

About [4-[(3,5-difluoroanilino)methyl]-2,6-dimethylphenyl]carbamic acid

[4-[(3,5-difluoroanilino)methyl]-2,6-dimethylphenyl]carbamic acid (PubChem CID 141140493) has the molecular formula C16H16F2N2O2 and a molecular weight of 306.31 g/mol. Its IUPAC name is [4-[(3,5-difluoroanilino)methyl]-2,6-dimethylphenyl]carbamic acid.

Molecular Properties

Compound Name[4-[(3,5-difluoroanilino)methyl]-2,6-dimethylphenyl]carbamic acid
PubChem CID141140493
Molecular FormulaC16H16F2N2O2
Molecular Weight306.31 g/mol
Exact Mass306.12
IUPAC Name[4-[(3,5-difluoroanilino)methyl]-2,6-dimethylphenyl]carbamic acid
SMILESCc1cc(CNc2cc(F)cc(F)c2)cc(C)c1NC(=O)O
InChIInChI=1S/C16H16F2N2O2/c1-9-3-11(4-10(2)15(9)20-16(21)22)8-19-14-6-12(17)5-13(18)7-14/h3-7,19-20H,8H2,1-2H3,(H,21,22)
InChIKeyBESVMMQBTGQFJG-UHFFFAOYSA-N
XLogP4.28
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-difluoroanilino)methyl]-2,6-dimethylphenyl]carbamic acid?
The IUPAC name of [4-[(3,5-difluoroanilino)methyl]-2,6-dimethylphenyl]carbamic acid (CID 141140493) is [4-[(3,5-difluoroanilino)methyl]-2,6-dimethylphenyl]carbamic acid.
What is the SMILES notation for [4-[(3,5-difluoroanilino)methyl]-2,6-dimethylphenyl]carbamic acid?
The canonical SMILES for [4-[(3,5-difluoroanilino)methyl]-2,6-dimethylphenyl]carbamic acid is Cc1cc(CNc2cc(F)cc(F)c2)cc(C)c1NC(=O)O.
What is the InChIKey of [4-[(3,5-difluoroanilino)methyl]-2,6-dimethylphenyl]carbamic acid?
The InChIKey is BESVMMQBTGQFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O2/c1-9-3-11(4-10(2)15(9)20-16(21)22)8-19-14-6-12(17)5-13(18)7-14/h3-7,19-20H,8H2,1-2H3,(H,21,22).
What are the key properties of [4-[(3,5-difluoroanilino)methyl]-2,6-dimethylphenyl]carbamic acid?
[4-[(3,5-difluoroanilino)methyl]-2,6-dimethylphenyl]carbamic acid has a molecular weight of 306.31 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-difluoroanilino)methyl]-2,6-dimethylphenyl]carbamic acid is sourced from PubChem (CID 141140493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).