[2-chloro-2-[4-methyl-7-(trifluoromethyl)quinolin-3-yl]ethyl] formate

C14H11ClF3NO2 — CID 174646628

IUPAC[2-chloro-2-[4-methyl-7-(trifluoromethyl)quinolin-3-yl]ethyl] formate
SMILESCc1c(C(Cl)COC=O)cnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C14H11ClF3NO2/c1-8-10-3-2-9(14(16,17)18)4-13(10)19-5-11(8)12(15)6-21-7-20/h2-5,7,12H,6H2,1H3
InChIKeyDLJRZGKTOBYQJE-UHFFFAOYSA-N
MW317.69 g/mol
LogP4.01
Rot. Bonds4

About [2-chloro-2-[4-methyl-7-(trifluoromethyl)quinolin-3-yl]ethyl] formate

[2-chloro-2-[4-methyl-7-(trifluoromethyl)quinolin-3-yl]ethyl] formate (PubChem CID 174646628) has the molecular formula C14H11ClF3NO2 and a molecular weight of 317.69 g/mol. Its IUPAC name is [2-chloro-2-[4-methyl-7-(trifluoromethyl)quinolin-3-yl]ethyl] formate.

Molecular Properties

Compound Name[2-chloro-2-[4-methyl-7-(trifluoromethyl)quinolin-3-yl]ethyl] formate
PubChem CID174646628
Molecular FormulaC14H11ClF3NO2
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Name[2-chloro-2-[4-methyl-7-(trifluoromethyl)quinolin-3-yl]ethyl] formate
SMILESCc1c(C(Cl)COC=O)cnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C14H11ClF3NO2/c1-8-10-3-2-9(14(16,17)18)4-13(10)19-5-11(8)12(15)6-21-7-20/h2-5,7,12H,6H2,1H3
InChIKeyDLJRZGKTOBYQJE-UHFFFAOYSA-N
XLogP4.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-7-(trifluoromethyl)quinolin-3-ol
CID 105484353
[2-ethylsulfanyl-4-methyl-7-(trifluoromethyl)quinolin-3-yl] formate
CID 91589618
1-(1-chloropropyl)-2-methyl-4-(trifluoromethyl)benzene
CID 130480328
4-chloro-7-(trifluoromethyl)quinolin-3-amine
CID 133061186
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 59205201
methyl 2-[4-methyl-7-(trifluoromethyl)quinolin-2-yl]acetate
CID 82575136
2-chloro-9-methyl-6-(trifluoromethyl)acridine
CID 146170270
[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate
CID 174767325
9-methyl-6-(trifluoromethyl)acridine-4-carbonyl chloride
CID 154246246
2-N-[7-(trifluoromethyl)quinolin-4-yl]propane-1,2-diamine
CID 10825833
ethyl 4-(2,5-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477181
ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477194

Frequently Asked Questions

What is the IUPAC name of [2-chloro-2-[4-methyl-7-(trifluoromethyl)quinolin-3-yl]ethyl] formate?
The IUPAC name of [2-chloro-2-[4-methyl-7-(trifluoromethyl)quinolin-3-yl]ethyl] formate (CID 174646628) is [2-chloro-2-[4-methyl-7-(trifluoromethyl)quinolin-3-yl]ethyl] formate.
What is the SMILES notation for [2-chloro-2-[4-methyl-7-(trifluoromethyl)quinolin-3-yl]ethyl] formate?
The canonical SMILES for [2-chloro-2-[4-methyl-7-(trifluoromethyl)quinolin-3-yl]ethyl] formate is Cc1c(C(Cl)COC=O)cnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of [2-chloro-2-[4-methyl-7-(trifluoromethyl)quinolin-3-yl]ethyl] formate?
The InChIKey is DLJRZGKTOBYQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO2/c1-8-10-3-2-9(14(16,17)18)4-13(10)19-5-11(8)12(15)6-21-7-20/h2-5,7,12H,6H2,1H3.
What are the key properties of [2-chloro-2-[4-methyl-7-(trifluoromethyl)quinolin-3-yl]ethyl] formate?
[2-chloro-2-[4-methyl-7-(trifluoromethyl)quinolin-3-yl]ethyl] formate has a molecular weight of 317.69 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-2-[4-methyl-7-(trifluoromethyl)quinolin-3-yl]ethyl] formate is sourced from PubChem (CID 174646628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).