2-[4-(4-fluorophenyl)azepin-4-yl]acetic acid

C14H12FNO2 — CID 69030916

IUPAC2-[4-(4-fluorophenyl)azepin-4-yl]acetic acid
SMILESO=C(O)CC1(c2ccc(F)cc2)C=CC=NC=C1
InChIInChI=1S/C14H12FNO2/c15-12-4-2-11(3-5-12)14(10-13(17)18)6-1-8-16-9-7-14/h1-9H,10H2,(H,17,18)
InChIKeyPNBPVJDCWJZOAU-UHFFFAOYSA-N
MW245.25 g/mol
LogP2.69
Rot. Bonds3

About 2-[4-(4-fluorophenyl)azepin-4-yl]acetic acid

2-[4-(4-fluorophenyl)azepin-4-yl]acetic acid (PubChem CID 69030916) has the molecular formula C14H12FNO2 and a molecular weight of 245.25 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)azepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)azepin-4-yl]acetic acid
PubChem CID69030916
Molecular FormulaC14H12FNO2
Molecular Weight245.25 g/mol
Exact Mass245.09
IUPAC Name2-[4-(4-fluorophenyl)azepin-4-yl]acetic acid
SMILESO=C(O)CC1(c2ccc(F)cc2)C=CC=NC=C1
InChIInChI=1S/C14H12FNO2/c15-12-4-2-11(3-5-12)14(10-13(17)18)6-1-8-16-9-7-14/h1-9H,10H2,(H,17,18)
InChIKeyPNBPVJDCWJZOAU-UHFFFAOYSA-N
XLogP2.69
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)azepin-4-yl]acetic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)azepin-4-yl]acetic acid (CID 69030916) is 2-[4-(4-fluorophenyl)azepin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)azepin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)azepin-4-yl]acetic acid is O=C(O)CC1(c2ccc(F)cc2)C=CC=NC=C1.
What is the InChIKey of 2-[4-(4-fluorophenyl)azepin-4-yl]acetic acid?
The InChIKey is PNBPVJDCWJZOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2/c15-12-4-2-11(3-5-12)14(10-13(17)18)6-1-8-16-9-7-14/h1-9H,10H2,(H,17,18).
What are the key properties of 2-[4-(4-fluorophenyl)azepin-4-yl]acetic acid?
2-[4-(4-fluorophenyl)azepin-4-yl]acetic acid has a molecular weight of 245.25 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)azepin-4-yl]acetic acid is sourced from PubChem (CID 69030916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).