7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde

C13H13ClFNO — CID 174526558

IUPAC7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde
SMILESCC1(C=O)c2c(Cl)cc(F)cc2CN1C1CC1
InChIInChI=1S/C13H13ClFNO/c1-13(7-17)12-8(4-9(15)5-11(12)14)6-16(13)10-2-3-10/h4-5,7,10H,2-3,6H2,1H3
InChIKeyUPBDKVMIMSGPDP-UHFFFAOYSA-N
MW253.70 g/mol
LogP2.87
Rot. Bonds2

About 7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde

7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde (PubChem CID 174526558) has the molecular formula C13H13ClFNO and a molecular weight of 253.70 g/mol. Its IUPAC name is 7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde.

Molecular Properties

Compound Name7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde
PubChem CID174526558
Molecular FormulaC13H13ClFNO
Molecular Weight253.70 g/mol
Exact Mass253.07
IUPAC Name7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde
SMILESCC1(C=O)c2c(Cl)cc(F)cc2CN1C1CC1
InChIInChI=1S/C13H13ClFNO/c1-13(7-17)12-8(4-9(15)5-11(12)14)6-16(13)10-2-3-10/h4-5,7,10H,2-3,6H2,1H3
InChIKeyUPBDKVMIMSGPDP-UHFFFAOYSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-2-cyclopropyl-5-fluoro-3-methyl-3H-isoindol-1-one
CID 67251506
7-chloro-2-cyclopropyl-5-fluoro-2-methyl-3H-isoindol-2-ium-1-one
CID 87325534
5-Chloro-2-(cyclopropylmethyl)-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526566
7-Chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526613
7-Chloro-2-[(4-ethylphenyl)methyl]-5-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174526637
2-[(4-Chlorophenyl)methyl]-5-fluoro-7-iodo-1,3-dihydroisoindole-1-carbaldehyde
CID 174526677
7-Chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526691
7-Chloro-2-[(4-chlorophenyl)methyl]-5-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174539901
7-Chloro-5-fluoro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174539958
2-[(4-Chlorophenyl)methyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174539995
7-Chloro-2-[1-(4-chlorophenyl)propan-2-yl]-5-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174540073
5-Chloro-2-[(4-fluorophenyl)methyl]-7-iodo-1,3-dihydroisoindole-1-carbaldehyde
CID 174540084

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde?
The IUPAC name of 7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde (CID 174526558) is 7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde.
What is the SMILES notation for 7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde?
The canonical SMILES for 7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde is CC1(C=O)c2c(Cl)cc(F)cc2CN1C1CC1.
What is the InChIKey of 7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde?
The InChIKey is UPBDKVMIMSGPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO/c1-13(7-17)12-8(4-9(15)5-11(12)14)6-16(13)10-2-3-10/h4-5,7,10H,2-3,6H2,1H3.
What are the key properties of 7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde?
7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde has a molecular weight of 253.70 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde is sourced from PubChem (CID 174526558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).