5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2-methyltetrazole

C12H14ClFN4 — CID 107058012

IUPAC5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2-methyltetrazole
SMILESCn1nnc(CC(CCl)Cc2cccc(F)c2)n1
InChIInChI=1S/C12H14ClFN4/c1-18-16-12(15-17-18)7-10(8-13)5-9-3-2-4-11(14)6-9/h2-4,6,10H,5,7-8H2,1H3
InChIKeyPJUJFSBQWQSMND-UHFFFAOYSA-N
MW268.72 g/mol
LogP1.99
Rot. Bonds5

About 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2-methyltetrazole

5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2-methyltetrazole (PubChem CID 107058012) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2-methyltetrazole
PubChem CID107058012
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC Name5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2-methyltetrazole
SMILESCn1nnc(CC(CCl)Cc2cccc(F)c2)n1
InChIInChI=1S/C12H14ClFN4/c1-18-16-12(15-17-18)7-10(8-13)5-9-3-2-4-11(14)6-9/h2-4,6,10H,5,7-8H2,1H3
InChIKeyPJUJFSBQWQSMND-UHFFFAOYSA-N
XLogP1.99
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052991
5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole
CID 107058150
1-[2-(chloromethyl)pentyl]-3-fluorobenzene
CID 66034090
1-(3-fluorophenyl)-2-methyl-3-(2-methyltetrazol-5-yl)propan-2-ol
CID 107046487
2-[(4-fluorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052945
4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole
CID 66050315
N-ethyl-2-[(3-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052981
1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene
CID 66036179
2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376010
N-[1-(3-fluorophenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
CID 107048347
1-[2-(chloromethyl)dodecyl]-3-fluorobenzene
CID 66050539
2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 106870664

Frequently Asked Questions

What is the IUPAC name of 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2-methyltetrazole?
The IUPAC name of 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2-methyltetrazole (CID 107058012) is 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2-methyltetrazole.
What is the SMILES notation for 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2-methyltetrazole?
The canonical SMILES for 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2-methyltetrazole is Cn1nnc(CC(CCl)Cc2cccc(F)c2)n1.
What is the InChIKey of 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2-methyltetrazole?
The InChIKey is PJUJFSBQWQSMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4/c1-18-16-12(15-17-18)7-10(8-13)5-9-3-2-4-11(14)6-9/h2-4,6,10H,5,7-8H2,1H3.
What are the key properties of 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2-methyltetrazole?
5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2-methyltetrazole has a molecular weight of 268.72 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2-methyltetrazole is sourced from PubChem (CID 107058012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).