2-[3-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)phenyl]-4-methylheptanoic acid

C16H19ClF3IO3 — CID 68731969

IUPAC2-[3-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)phenyl]-4-methylheptanoic acid
SMILESCCCC(C)CC(C(=O)O)c1cc(Cl)c(I)c(OCC(F)(F)F)c1
InChIInChI=1S/C16H19ClF3IO3/c1-3-4-9(2)5-11(15(22)23)10-6-12(17)14(21)13(7-10)24-8-16(18,19)20/h6-7,9,11H,3-5,8H2,1-2H3,(H,22,23)
InChIKeySYFLETGNRPTYQA-UHFFFAOYSA-N
MW478.68 g/mol
LogP5.88
Rot. Bonds8

About 2-[3-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)phenyl]-4-methylheptanoic acid

2-[3-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)phenyl]-4-methylheptanoic acid (PubChem CID 68731969) has the molecular formula C16H19ClF3IO3 and a molecular weight of 478.68 g/mol. Its IUPAC name is 2-[3-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)phenyl]-4-methylheptanoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)phenyl]-4-methylheptanoic acid
PubChem CID68731969
Molecular FormulaC16H19ClF3IO3
Molecular Weight478.68 g/mol
Exact Mass478.00
IUPAC Name2-[3-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)phenyl]-4-methylheptanoic acid
SMILESCCCC(C)CC(C(=O)O)c1cc(Cl)c(I)c(OCC(F)(F)F)c1
InChIInChI=1S/C16H19ClF3IO3/c1-3-4-9(2)5-11(15(22)23)10-6-12(17)14(21)13(7-10)24-8-16(18,19)20/h6-7,9,11H,3-5,8H2,1-2H3,(H,22,23)
InChIKeySYFLETGNRPTYQA-UHFFFAOYSA-N
XLogP5.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-4-methylheptanoic acid
CID 79434395
4-methyl-2-phenylheptanoic acid
CID 65430207
(2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 87554302
2-[3-chloro-5-(4-methylsulfanylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid
CID 68731998
(2S)-2-[3-chloro-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
CID 87553375
3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 66940838
(2R)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid
CID 87564387
2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid
CID 66940365
2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
CID 23225987
2-[3-chloro-4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid
CID 87387761
ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
CID 58150556
2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylheptanoic acid
CID 66940716

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)phenyl]-4-methylheptanoic acid?
The IUPAC name of 2-[3-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)phenyl]-4-methylheptanoic acid (CID 68731969) is 2-[3-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)phenyl]-4-methylheptanoic acid.
What is the SMILES notation for 2-[3-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)phenyl]-4-methylheptanoic acid?
The canonical SMILES for 2-[3-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)phenyl]-4-methylheptanoic acid is CCCC(C)CC(C(=O)O)c1cc(Cl)c(I)c(OCC(F)(F)F)c1.
What is the InChIKey of 2-[3-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)phenyl]-4-methylheptanoic acid?
The InChIKey is SYFLETGNRPTYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3IO3/c1-3-4-9(2)5-11(15(22)23)10-6-12(17)14(21)13(7-10)24-8-16(18,19)20/h6-7,9,11H,3-5,8H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)phenyl]-4-methylheptanoic acid?
2-[3-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)phenyl]-4-methylheptanoic acid has a molecular weight of 478.68 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)phenyl]-4-methylheptanoic acid is sourced from PubChem (CID 68731969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).