(3-fluorophenyl) 6-chlorohexanoate

C12H14ClFO2 — CID 91714533

IUPAC(3-fluorophenyl) 6-chlorohexanoate
SMILESO=C(CCCCCCl)Oc1cccc(F)c1
InChIInChI=1S/C12H14ClFO2/c13-8-3-1-2-7-12(15)16-11-6-4-5-10(14)9-11/h4-6,9H,1-3,7-8H2
InChIKeyZBCZVXRCUKNLJO-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.53
Rot. Bonds6

About (3-fluorophenyl) 6-chlorohexanoate

(3-fluorophenyl) 6-chlorohexanoate (PubChem CID 91714533) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is (3-fluorophenyl) 6-chlorohexanoate.

Molecular Properties

Compound Name(3-fluorophenyl) 6-chlorohexanoate
PubChem CID91714533
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Name(3-fluorophenyl) 6-chlorohexanoate
SMILESO=C(CCCCCCl)Oc1cccc(F)c1
InChIInChI=1S/C12H14ClFO2/c13-8-3-1-2-7-12(15)16-11-6-4-5-10(14)9-11/h4-6,9H,1-3,7-8H2
InChIKeyZBCZVXRCUKNLJO-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(3-fluorophenyl) hexanedioate
CID 91704929
[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate
CID 46863601
1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91734051
bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate
CID 66808075
diphenyl nonanedioate
CID 18428919
5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717214
naphthalen-2-yl 4-chlorobutanoate
CID 532367
(3,5-difluorophenyl) 6-bromohexanoate
CID 549761
(3,5-dimethylphenyl) 5-chloropentanoate
CID 532701
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
5-chloro-N-[2-(3-fluorophenoxy)pyrimidin-5-yl]pentanamide
CID 162507399
(3-methylphenyl) 11-bromoundecanoate
CID 15852167

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 6-chlorohexanoate?
The IUPAC name of (3-fluorophenyl) 6-chlorohexanoate (CID 91714533) is (3-fluorophenyl) 6-chlorohexanoate.
What is the SMILES notation for (3-fluorophenyl) 6-chlorohexanoate?
The canonical SMILES for (3-fluorophenyl) 6-chlorohexanoate is O=C(CCCCCCl)Oc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl) 6-chlorohexanoate?
The InChIKey is ZBCZVXRCUKNLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c13-8-3-1-2-7-12(15)16-11-6-4-5-10(14)9-11/h4-6,9H,1-3,7-8H2.
What are the key properties of (3-fluorophenyl) 6-chlorohexanoate?
(3-fluorophenyl) 6-chlorohexanoate has a molecular weight of 244.69 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 6-chlorohexanoate is sourced from PubChem (CID 91714533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).