5-[4-(difluoromethoxy)phenyl]-1H-pyrrole-2-carbaldehyde

C12H9F2NO2 — CID 165490290

IUPAC5-[4-(difluoromethoxy)phenyl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(OC(F)F)cc2)[nH]1
InChIInChI=1S/C12H9F2NO2/c13-12(14)17-10-4-1-8(2-5-10)11-6-3-9(7-16)15-11/h1-7,12,15H
InChIKeyIVPINMHJKPYHGU-UHFFFAOYSA-N
MW237.21 g/mol
LogP3.10
Rot. Bonds4

About 5-[4-(difluoromethoxy)phenyl]-1H-pyrrole-2-carbaldehyde

5-[4-(difluoromethoxy)phenyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 165490290) has the molecular formula C12H9F2NO2 and a molecular weight of 237.21 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]-1H-pyrrole-2-carbaldehyde
PubChem CID165490290
Molecular FormulaC12H9F2NO2
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name5-[4-(difluoromethoxy)phenyl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(OC(F)F)cc2)[nH]1
InChIInChI=1S/C12H9F2NO2/c13-12(14)17-10-4-1-8(2-5-10)11-6-3-9(7-16)15-11/h1-7,12,15H
InChIKeyIVPINMHJKPYHGU-UHFFFAOYSA-N
XLogP3.10
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-ethoxybenzyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 750102
2-[3-(Trifluoromethyl)benzoyl]-5-methoxy-1H-indole
CID 9880048
2-[3-(Trifluoromethoxy)benzoyl]-5-methoxy-1H-indole
CID 11056762
4-methoxy-1H-indole-2-carbaldehyde
CID 10678838
ethyl 4-[(4-methoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 156020772
(4-methoxyphenyl)-(1H-pyrrol-2-yl)methanone
CID 3008377
5-Methoxy-1H-indole-2-carbaldehyde
CID 826456
ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
CID 10547731
(2,6-difluorophenyl)-(5-methoxy-1H-indol-2-yl)methanone
CID 11022513
ethyl 5-chloro-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
CID 44452448
2-Trifluoroacetyl-5-(2-furyl)pyrrole
CID 3127250
5-(2-amino-5-methoxyphenyl)-1H-pyrrole-2-carboxamide
CID 44126951

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)phenyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-1H-pyrrole-2-carbaldehyde (CID 165490290) is 5-[4-(difluoromethoxy)phenyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-1H-pyrrole-2-carbaldehyde is O=Cc1ccc(-c2ccc(OC(F)F)cc2)[nH]1.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is IVPINMHJKPYHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO2/c13-12(14)17-10-4-1-8(2-5-10)11-6-3-9(7-16)15-11/h1-7,12,15H.
What are the key properties of 5-[4-(difluoromethoxy)phenyl]-1H-pyrrole-2-carbaldehyde?
5-[4-(difluoromethoxy)phenyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 237.21 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 165490290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).