trans-(1R,3R)-2,2-dichloro-3-(4-fluoro-3-iodophenyl)cyclopropane-1-carboxylic acid

C10H6Cl2FIO2 — CID 140860488

IUPACtrans-(1R,3R)-2,2-dichloro-3-(4-fluoro-3-iodophenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](c2ccc(F)c(I)c2)C1(Cl)Cl
InChIInChI=1S/C10H6Cl2FIO2/c11-10(12)7(8(10)9(15)16)4-1-2-5(13)6(14)3-4/h1-3,7-8H,(H,15,16)/t7-,8+/m0/s1
InChIKeyOQRCEHRLXAYMGE-JGVFFNPUSA-N
MW374.96 g/mol
LogP3.40
Rot. Bonds2

About trans-(1R,3R)-2,2-dichloro-3-(4-fluoro-3-iodophenyl)cyclopropane-1-carboxylic acid

trans-(1R,3R)-2,2-dichloro-3-(4-fluoro-3-iodophenyl)cyclopropane-1-carboxylic acid (PubChem CID 140860488) has the molecular formula C10H6Cl2FIO2 and a molecular weight of 374.96 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-3-(4-fluoro-3-iodophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-2,2-dichloro-3-(4-fluoro-3-iodophenyl)cyclopropane-1-carboxylic acid
PubChem CID140860488
Molecular FormulaC10H6Cl2FIO2
Molecular Weight374.96 g/mol
Exact Mass373.88
IUPAC Nametrans-(1R,3R)-2,2-dichloro-3-(4-fluoro-3-iodophenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](c2ccc(F)c(I)c2)C1(Cl)Cl
InChIInChI=1S/C10H6Cl2FIO2/c11-10(12)7(8(10)9(15)16)4-1-2-5(13)6(14)3-4/h1-3,7-8H,(H,15,16)/t7-,8+/m0/s1
InChIKeyOQRCEHRLXAYMGE-JGVFFNPUSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.96
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3R)-2,2-dichloro-3-(3,4-dibromophenyl)cyclopropane-1-carboxylic acid
CID 122617361
2,2-dichloro-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropane-1-carboxylic acid
CID 122615521
2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 122628118
3-(3-bromo-5-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
CID 122618128
trans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid
CID 122615585
2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 134418440
2,2-dichloro-3-[3-(chloromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 145170408
trans-(1R,3R)-3-(4-bromo-3-fluoro-5-methoxyphenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
CID 122615375
3-(4-chlorophenyl)-2,2-difluorocyclopropane-1-carboxylic acid
CID 121209337
cis-(1R,3S)-3-(4-chlorophenyl)-2,2-difluorocyclopropane-1-carboxylic acid
CID 129322641
2,6-dichloro-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2-fluoroethyl)benzamide
CID 140860305
trans-(1R,3R)-3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid
CID 140860184

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-2,2-dichloro-3-(4-fluoro-3-iodophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-2,2-dichloro-3-(4-fluoro-3-iodophenyl)cyclopropane-1-carboxylic acid (CID 140860488) is trans-(1R,3R)-2,2-dichloro-3-(4-fluoro-3-iodophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-2,2-dichloro-3-(4-fluoro-3-iodophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-2,2-dichloro-3-(4-fluoro-3-iodophenyl)cyclopropane-1-carboxylic acid is O=C(O)[C@H]1[C@H](c2ccc(F)c(I)c2)C1(Cl)Cl.
What is the InChIKey of trans-(1R,3R)-2,2-dichloro-3-(4-fluoro-3-iodophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is OQRCEHRLXAYMGE-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H6Cl2FIO2/c11-10(12)7(8(10)9(15)16)4-1-2-5(13)6(14)3-4/h1-3,7-8H,(H,15,16)/t7-,8+/m0/s1.
What are the key properties of trans-(1R,3R)-2,2-dichloro-3-(4-fluoro-3-iodophenyl)cyclopropane-1-carboxylic acid?
trans-(1R,3R)-2,2-dichloro-3-(4-fluoro-3-iodophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 374.96 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-2,2-dichloro-3-(4-fluoro-3-iodophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 140860488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).