4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid

C13H14ClFN4O2 — CID 81068088

IUPAC4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H14ClFN4O2/c1-8(5-13(20)21)7-19-12(16-17-18-19)6-9-10(14)3-2-4-11(9)15/h2-4,8H,5-7H2,1H3,(H,20,21)
InChIKeyDVNDFQIWLBPVDZ-UHFFFAOYSA-N
MW312.73 g/mol
LogP2.17
Rot. Bonds6

About 4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid

4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid (PubChem CID 81068088) has the molecular formula C13H14ClFN4O2 and a molecular weight of 312.73 g/mol. Its IUPAC name is 4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
PubChem CID81068088
Molecular FormulaC13H14ClFN4O2
Molecular Weight312.73 g/mol
Exact Mass312.08
IUPAC Name4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H14ClFN4O2/c1-8(5-13(20)21)7-19-12(16-17-18-19)6-9-10(14)3-2-4-11(9)15/h2-4,8H,5-7H2,1H3,(H,20,21)
InChIKeyDVNDFQIWLBPVDZ-UHFFFAOYSA-N
XLogP2.17
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
CID 81067960
3-methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid
CID 81072066
4-[5-[(3,4-dimethylphenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
CID 81068864
3-methyl-4-[5-(2-methylbutyl)tetrazol-1-yl]butanoic acid
CID 114877455
4-[5-[(2-fluorophenyl)methyl]tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160538
3-methyl-4-[5-(3-methylphenyl)tetrazol-1-yl]butanoic acid
CID 81071820
3-methyl-4-[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]butanoic acid
CID 103213507
4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid
CID 81063329
4-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-3-methylbutanoic acid
CID 81071528
2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392915
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-1-yl]-4-oxo-3-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoic acid
CID 22614751
4-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541612

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid (CID 81068088) is 4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid is CC(CC(=O)O)Cn1nnnc1Cc1c(F)cccc1Cl.
What is the InChIKey of 4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid?
The InChIKey is DVNDFQIWLBPVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O2/c1-8(5-13(20)21)7-19-12(16-17-18-19)6-9-10(14)3-2-4-11(9)15/h2-4,8H,5-7H2,1H3,(H,20,21).
What are the key properties of 4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid?
4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid has a molecular weight of 312.73 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 81068088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).