2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid

C10H7ClF5NO2 — CID 118821286

IUPAC2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cnc(CCl)c(C(F)(F)F)c1C(F)F
InChIInChI=1S/C10H7ClF5NO2/c11-2-5-8(10(14,15)16)7(9(12)13)4(3-17-5)1-6(18)19/h3,9H,1-2H2,(H,18,19)
InChIKeyRQRGVPBVNPVQBC-UHFFFAOYSA-N
MW303.61 g/mol
LogP3.40
Rot. Bonds4

About 2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid

2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid (PubChem CID 118821286) has the molecular formula C10H7ClF5NO2 and a molecular weight of 303.61 g/mol. Its IUPAC name is 2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid
PubChem CID118821286
Molecular FormulaC10H7ClF5NO2
Molecular Weight303.61 g/mol
Exact Mass303.01
IUPAC Name2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cnc(CCl)c(C(F)(F)F)c1C(F)F
InChIInChI=1S/C10H7ClF5NO2/c11-2-5-8(10(14,15)16)7(9(12)13)4(3-17-5)1-6(18)19/h3,9H,1-2H2,(H,18,19)
InChIKeyRQRGVPBVNPVQBC-UHFFFAOYSA-N
XLogP3.40
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-4-(difluoromethyl)-5-iodo-3-(trifluoromethyl)pyridine
CID 118804340
2-[4-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118835156
2-[3-chloro-5-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130075764
2-[5-(chloromethyl)-4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid
CID 130082414
2-[5-chloro-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 134684141
2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118832558
2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130075781
2-[2-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid
CID 118815646
2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 133100098
2-[4-(difluoromethyl)-5-fluoro-6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118823250
2-[4-chloro-3-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118816812
methyl 2-[6-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133101974

Frequently Asked Questions

What is the IUPAC name of 2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid (CID 118821286) is 2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid is O=C(O)Cc1cnc(CCl)c(C(F)(F)F)c1C(F)F.
What is the InChIKey of 2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid?
The InChIKey is RQRGVPBVNPVQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF5NO2/c11-2-5-8(10(14,15)16)7(9(12)13)4(3-17-5)1-6(18)19/h3,9H,1-2H2,(H,18,19).
What are the key properties of 2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid?
2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid has a molecular weight of 303.61 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 118821286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).