(2S,3S,4S)-4-chloro-2-fluoro-3-methylhexanal

C7H12ClFO — CID 118119117

IUPAC(2S,3S,4S)-4-chloro-2-fluoro-3-methylhexanal
SMILESCC[C@H](Cl)[C@@H](C)[C@H](F)C=O
InChIInChI=1S/C7H12ClFO/c1-3-6(8)5(2)7(9)4-10/h4-7H,3H2,1-2H3/t5-,6+,7-/m1/s1
InChIKeyHLEHFGQYJIGCEV-DSYKOEDSSA-N
MW166.62 g/mol
LogP2.18
Rot. Bonds4

About (2S,3S,4S)-4-chloro-2-fluoro-3-methylhexanal

(2S,3S,4S)-4-chloro-2-fluoro-3-methylhexanal (PubChem CID 118119117) has the molecular formula C7H12ClFO and a molecular weight of 166.62 g/mol. Its IUPAC name is (2S,3S,4S)-4-chloro-2-fluoro-3-methylhexanal.

Molecular Properties

Compound Name(2S,3S,4S)-4-chloro-2-fluoro-3-methylhexanal
PubChem CID118119117
Molecular FormulaC7H12ClFO
Molecular Weight166.62 g/mol
Exact Mass166.06
IUPAC Name(2S,3S,4S)-4-chloro-2-fluoro-3-methylhexanal
SMILESCC[C@H](Cl)[C@@H](C)[C@H](F)C=O
InChIInChI=1S/C7H12ClFO/c1-3-6(8)5(2)7(9)4-10/h4-7H,3H2,1-2H3/t5-,6+,7-/m1/s1
InChIKeyHLEHFGQYJIGCEV-DSYKOEDSSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.62
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-2-ethylpentanal
CID 13118181
5-Chloro-2-methylpentanal
CID 15930258
3-Chloro-2-fluorocyclohexane-1-carbaldehyde
CID 44227999
3-Chloro-4-fluorohexanal
CID 87205316
2-Fluoro-6-chloro benzaldehyde
CID 88915349
trans-(2R,4R)-4-chloro-2-fluorocyclohexane-1-carbaldehyde
CID 146647381
6-Chloro-5-methylhexanal
CID 13682607
4-Methyl-6-chlorohexanal
CID 13682608
3-Methyl-6-chlorohexanal
CID 13682609
4-Chloro-3-fluorocyclohexane-1-carbaldehyde
CID 44228093
(2S,4S)-4-chloro-2-fluoro-3-methylhexanal
CID 159526020
Attercop-chm AT111477
CID 178873464

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-chloro-2-fluoro-3-methylhexanal?
The IUPAC name of (2S,3S,4S)-4-chloro-2-fluoro-3-methylhexanal (CID 118119117) is (2S,3S,4S)-4-chloro-2-fluoro-3-methylhexanal.
What is the SMILES notation for (2S,3S,4S)-4-chloro-2-fluoro-3-methylhexanal?
The canonical SMILES for (2S,3S,4S)-4-chloro-2-fluoro-3-methylhexanal is CC[C@H](Cl)[C@@H](C)[C@H](F)C=O.
What is the InChIKey of (2S,3S,4S)-4-chloro-2-fluoro-3-methylhexanal?
The InChIKey is HLEHFGQYJIGCEV-DSYKOEDSSA-N. The full InChI is InChI=1S/C7H12ClFO/c1-3-6(8)5(2)7(9)4-10/h4-7H,3H2,1-2H3/t5-,6+,7-/m1/s1.
What are the key properties of (2S,3S,4S)-4-chloro-2-fluoro-3-methylhexanal?
(2S,3S,4S)-4-chloro-2-fluoro-3-methylhexanal has a molecular weight of 166.62 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-chloro-2-fluoro-3-methylhexanal is sourced from PubChem (CID 118119117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).