(4-nitrophenyl)-phenylmethanone;1-[4-(trifluoromethyl)phenyl]pyrrole

C24H17F3N2O3 — CID 174628177

IUPAC(4-nitrophenyl)-phenylmethanone;1-[4-(trifluoromethyl)phenyl]pyrrole
SMILESFC(F)(F)c1ccc(-n2cccc2)cc1.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.C11H8F3N/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;12-11(13,14)9-3-5-10(6-4-9)15-7-1-2-8-15/h1-9H;1-8H
InChIKeyDMMRTQXYZYJRHY-UHFFFAOYSA-N
MW438.41 g/mol
LogP6.32
Rot. Bonds4

About (4-nitrophenyl)-phenylmethanone;1-[4-(trifluoromethyl)phenyl]pyrrole

(4-nitrophenyl)-phenylmethanone;1-[4-(trifluoromethyl)phenyl]pyrrole (PubChem CID 174628177) has the molecular formula C24H17F3N2O3 and a molecular weight of 438.41 g/mol. Its IUPAC name is (4-nitrophenyl)-phenylmethanone;1-[4-(trifluoromethyl)phenyl]pyrrole.

Molecular Properties

Compound Name(4-nitrophenyl)-phenylmethanone;1-[4-(trifluoromethyl)phenyl]pyrrole
PubChem CID174628177
Molecular FormulaC24H17F3N2O3
Molecular Weight438.41 g/mol
Exact Mass438.12
IUPAC Name(4-nitrophenyl)-phenylmethanone;1-[4-(trifluoromethyl)phenyl]pyrrole
SMILESFC(F)(F)c1ccc(-n2cccc2)cc1.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.C11H8F3N/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;12-11(13,14)9-3-5-10(6-4-9)15-7-1-2-8-15/h1-9H;1-8H
InChIKeyDMMRTQXYZYJRHY-UHFFFAOYSA-N
XLogP6.32
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone
CID 174813783
CID 161391832
CID 161391832
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
(2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87598766
1-(1-nitro-2,2-diphenylethenyl)-4-(trifluoromethyl)benzene
CID 162534891

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-phenylmethanone;1-[4-(trifluoromethyl)phenyl]pyrrole?
The IUPAC name of (4-nitrophenyl)-phenylmethanone;1-[4-(trifluoromethyl)phenyl]pyrrole (CID 174628177) is (4-nitrophenyl)-phenylmethanone;1-[4-(trifluoromethyl)phenyl]pyrrole.
What is the SMILES notation for (4-nitrophenyl)-phenylmethanone;1-[4-(trifluoromethyl)phenyl]pyrrole?
The canonical SMILES for (4-nitrophenyl)-phenylmethanone;1-[4-(trifluoromethyl)phenyl]pyrrole is FC(F)(F)c1ccc(-n2cccc2)cc1.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)-phenylmethanone;1-[4-(trifluoromethyl)phenyl]pyrrole?
The InChIKey is DMMRTQXYZYJRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C11H8F3N/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;12-11(13,14)9-3-5-10(6-4-9)15-7-1-2-8-15/h1-9H;1-8H.
What are the key properties of (4-nitrophenyl)-phenylmethanone;1-[4-(trifluoromethyl)phenyl]pyrrole?
(4-nitrophenyl)-phenylmethanone;1-[4-(trifluoromethyl)phenyl]pyrrole has a molecular weight of 438.41 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-phenylmethanone;1-[4-(trifluoromethyl)phenyl]pyrrole is sourced from PubChem (CID 174628177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).