1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid

C15H18ClFO2 — CID 107889012

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)c(F)c2)CCCCCC1
InChIInChI=1S/C15H18ClFO2/c16-12-6-5-11(9-13(12)17)10-15(14(18)19)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10H2,(H,18,19)
InChIKeyWTXZNMJKDULMOW-UHFFFAOYSA-N
MW284.76 g/mol
LogP4.45
Rot. Bonds3

About 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid

1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 107889012) has the molecular formula C15H18ClFO2 and a molecular weight of 284.76 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid
PubChem CID107889012
Molecular FormulaC15H18ClFO2
Molecular Weight284.76 g/mol
Exact Mass284.10
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)c(F)c2)CCCCCC1
InChIInChI=1S/C15H18ClFO2/c16-12-6-5-11(9-13(12)17)10-15(14(18)19)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10H2,(H,18,19)
InChIKeyWTXZNMJKDULMOW-UHFFFAOYSA-N
XLogP4.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid (CID 107889012) is 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid is O=C(O)C1(Cc2ccc(Cl)c(F)c2)CCCCCC1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is WTXZNMJKDULMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFO2/c16-12-6-5-11(9-13(12)17)10-15(14(18)19)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10H2,(H,18,19).
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid?
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 284.76 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 107889012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).