3-fluoroadamantane-1-carboxylic acid

C11H15FO2 — CID 13431

IUPAC3-fluoroadamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C11H15FO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)
InChIKeySJULXDNAWKQQEV-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.38
Rot. Bonds1

About 3-fluoroadamantane-1-carboxylic acid

3-fluoroadamantane-1-carboxylic acid (PubChem CID 13431) has the molecular formula C11H15FO2 and a molecular weight of 198.24 g/mol. Its IUPAC name is 3-fluoroadamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoroadamantane-1-carboxylic acid
PubChem CID13431
Molecular FormulaC11H15FO2
Molecular Weight198.24 g/mol
Exact Mass198.11
IUPAC Name3-fluoroadamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C11H15FO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)
InChIKeySJULXDNAWKQQEV-UHFFFAOYSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-Adamantanecarboxylic acid
CID 13235
1-Adamantaneacetic acid
CID 123221
3-Chloroadamantane-1-carboxylic acid
CID 36971
1,3-Adamantanedicarboxylic acid
CID 64339
2-(Adamantan-2-yl)acetic acid
CID 870990
4-Oxoadamantane-1-carboxylic acid
CID 2842515
3-Bromoadamantane-1-carboxylic acid
CID 30818
3-Ethyladamantane-1-carboxylic acid
CID 2736354
3,5,7-Trimethyladamantane-1-carboxylic acid
CID 2802268
Tricyclo(3.3.1.13,7)dec-1,3-diyldi(acetic acid)
CID 86624
3,5-Dimethyladamantane-1-carboxylic acid
CID 2736224
3-Hydroxyadamantane-1-carboxylic acid
CID 2736518

Frequently Asked Questions

What is the IUPAC name of 3-fluoroadamantane-1-carboxylic acid?
The IUPAC name of 3-fluoroadamantane-1-carboxylic acid (CID 13431) is 3-fluoroadamantane-1-carboxylic acid.
What is the SMILES notation for 3-fluoroadamantane-1-carboxylic acid?
The canonical SMILES for 3-fluoroadamantane-1-carboxylic acid is O=C(O)C12CC3CC(CC(F)(C3)C1)C2.
What is the InChIKey of 3-fluoroadamantane-1-carboxylic acid?
The InChIKey is SJULXDNAWKQQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14).
What are the key properties of 3-fluoroadamantane-1-carboxylic acid?
3-fluoroadamantane-1-carboxylic acid has a molecular weight of 198.24 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroadamantane-1-carboxylic acid is sourced from PubChem (CID 13431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).