4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

C14H17F2NO3 — CID 106499058

IUPAC4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C14H17F2NO3/c15-10-5-11(16)7-12(6-10)17-8-14(20)3-1-9(2-4-14)13(18)19/h5-7,9,17,20H,1-4,8H2,(H,18,19)
InChIKeyXPFZVHYVLQAPSV-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.38
Rot. Bonds4

About 4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106499058) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106499058
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C14H17F2NO3/c15-10-5-11(16)7-12(6-10)17-8-14(20)3-1-9(2-4-14)13(18)19/h5-7,9,17,20H,1-4,8H2,(H,18,19)
InChIKeyXPFZVHYVLQAPSV-UHFFFAOYSA-N
XLogP2.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106499058) is 4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CNc2cc(F)cc(F)c2)CC1.
What is the InChIKey of 4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is XPFZVHYVLQAPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c15-10-5-11(16)7-12(6-10)17-8-14(20)3-1-9(2-4-14)13(18)19/h5-7,9,17,20H,1-4,8H2,(H,18,19).
What are the key properties of 4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 285.29 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).