(E)-3-(2-chloro-6-fluorocyclohexyl)prop-2-enoic acid

C9H12ClFO2 — CID 44557970

IUPAC(E)-3-(2-chloro-6-fluorocyclohexyl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1C(F)CCCC1Cl
InChIInChI=1S/C9H12ClFO2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h4-8H,1-3H2,(H,12,13)/b5-4+
InChIKeyHSURZOVQTNCLRA-SNAWJCMRSA-N
MW206.64 g/mol
LogP2.37
Rot. Bonds2

About (E)-3-(2-chloro-6-fluorocyclohexyl)prop-2-enoic acid

(E)-3-(2-chloro-6-fluorocyclohexyl)prop-2-enoic acid (PubChem CID 44557970) has the molecular formula C9H12ClFO2 and a molecular weight of 206.64 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorocyclohexyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorocyclohexyl)prop-2-enoic acid
PubChem CID44557970
Molecular FormulaC9H12ClFO2
Molecular Weight206.64 g/mol
Exact Mass206.05
IUPAC Name(E)-3-(2-chloro-6-fluorocyclohexyl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1C(F)CCCC1Cl
InChIInChI=1S/C9H12ClFO2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h4-8H,1-3H2,(H,12,13)/b5-4+
InChIKeyHSURZOVQTNCLRA-SNAWJCMRSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.64
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-cyclobutylprop-2-enoic acid
CID 97289893
(2Z,4E)-5-cyclobutylpenta-2,4-dienoic acid
CID 115011858
(E)-5-(2,3-difluoropiperidin-1-yl)pent-2-enoic acid
CID 175260140
(E)-3-[(2R)-pyrrolidin-2-yl]prop-2-enoic acid
CID 155072463
(E)-3-[(2R)-oxolan-2-yl]prop-2-enoic acid
CID 124523017
carbonyl dichloride;fluorocyclobutane
CID 158358387
(E)-3-[(2S)-azetidin-2-yl]prop-2-enoic acid
CID 172530003
(E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid
CID 67805353
(E)-but-2-enedioic acid;cyclopentanecarboxylic acid
CID 172845770
3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
CID 163005077
(E)-but-2-enedioic acid;molecular chlorine
CID 170566018
3-(2,2-dihydroxycyclododecyl)prop-2-enoic acid
CID 57100742

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorocyclohexyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-6-fluorocyclohexyl)prop-2-enoic acid (CID 44557970) is (E)-3-(2-chloro-6-fluorocyclohexyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorocyclohexyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-6-fluorocyclohexyl)prop-2-enoic acid is O=C(O)/C=C/C1C(F)CCCC1Cl.
What is the InChIKey of (E)-3-(2-chloro-6-fluorocyclohexyl)prop-2-enoic acid?
The InChIKey is HSURZOVQTNCLRA-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H12ClFO2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h4-8H,1-3H2,(H,12,13)/b5-4+.
What are the key properties of (E)-3-(2-chloro-6-fluorocyclohexyl)prop-2-enoic acid?
(E)-3-(2-chloro-6-fluorocyclohexyl)prop-2-enoic acid has a molecular weight of 206.64 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorocyclohexyl)prop-2-enoic acid is sourced from PubChem (CID 44557970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).