cis-(1S,3R)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

C10H12ClF3O2 — CID 173301973

IUPACcis-(1S,3R)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(=C(Cl)C(F)(F)F)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C10H12ClF3O2/c1-4(7(11)10(12,13)14)5-6(8(15)16)9(5,2)3/h5-6H,1-3H3,(H,15,16)/t5-,6-/m1/s1
InChIKeyURPIWKXOOKDGCW-PHDIDXHHSA-N
MW256.65 g/mol
LogP3.42
Rot. Bonds2

About cis-(1S,3R)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 173301973) has the molecular formula C10H12ClF3O2 and a molecular weight of 256.65 g/mol. Its IUPAC name is cis-(1S,3R)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID173301973
Molecular FormulaC10H12ClF3O2
Molecular Weight256.65 g/mol
Exact Mass256.05
IUPAC Namecis-(1S,3R)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(=C(Cl)C(F)(F)F)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C10H12ClF3O2/c1-4(7(11)10(12,13)14)5-6(8(15)16)9(5,2)3/h5-6H,1-3H3,(H,15,16)/t5-,6-/m1/s1
InChIKeyURPIWKXOOKDGCW-PHDIDXHHSA-N
XLogP3.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.65
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze cis-(1S,3R)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,3S)-3-(1-hydroxy-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102246219
trans-(1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54572549
cis-(1R,3R)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54572550
(3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate
CID 59116134
cis-(1S,3R)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 86737384
trans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid
CID 89186244
trans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid
CID 66824291
cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 13041627
2,2-dimethyl-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835556
cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13041474
3-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835048
trans-(1R,3R)-3-(2-hydroperoxy-2-methylpropanoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102246226

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 173301973) is cis-(1S,3R)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC(=C(Cl)C(F)(F)F)[C@@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is URPIWKXOOKDGCW-PHDIDXHHSA-N. The full InChI is InChI=1S/C10H12ClF3O2/c1-4(7(11)10(12,13)14)5-6(8(15)16)9(5,2)3/h5-6H,1-3H3,(H,15,16)/t5-,6-/m1/s1.
What are the key properties of cis-(1S,3R)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 256.65 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(3-chloro-4,4,4-trifluorobut-2-en-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 173301973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).