3-(2-cyclopropylethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzamide

C22H19F8NO — CID 165060733

IUPAC3-(2-cyclopropylethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(CCC2CC2)c1F
InChIInChI=1S/C22H19F8NO/c1-12-11-15(20(24,21(25,26)27)22(28,29)30)9-10-17(12)31-19(32)16-4-2-3-14(18(16)23)8-7-13-5-6-13/h2-4,9-11,13H,5-8H2,1H3,(H,31,32)
InChIKeyFHODPRYVGOLZRT-UHFFFAOYSA-N
MW465.38 g/mol
LogP7.02
Rot. Bonds6

About 3-(2-cyclopropylethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzamide

3-(2-cyclopropylethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzamide (PubChem CID 165060733) has the molecular formula C22H19F8NO and a molecular weight of 465.38 g/mol. Its IUPAC name is 3-(2-cyclopropylethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzamide.

Molecular Properties

Compound Name3-(2-cyclopropylethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzamide
PubChem CID165060733
Molecular FormulaC22H19F8NO
Molecular Weight465.38 g/mol
Exact Mass465.13
IUPAC Name3-(2-cyclopropylethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(CCC2CC2)c1F
InChIInChI=1S/C22H19F8NO/c1-12-11-15(20(24,21(25,26)27)22(28,29)30)9-10-17(12)31-19(32)16-4-2-3-14(18(16)23)8-7-13-5-6-13/h2-4,9-11,13H,5-8H2,1H3,(H,31,32)
InChIKeyFHODPRYVGOLZRT-UHFFFAOYSA-N
XLogP7.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.38
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methyl-2-N-(2-methylcyclobutyl)benzene-1,2-dicarboxamide
CID 143193498
N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2,3-dihydro-1H-indole-7-carboxamide
CID 76846870
1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide
CID 139940791
N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide
CID 87631106
1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(1-methylsulfinylpropan-2-yl)benzene-1,2-dicarboxamide
CID 74401022
2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide
CID 123889396
tert-butyl N-[3-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]propyl]carbamate
CID 12054405
N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-[hydroxy-[(2-methyl-1-methylsulfanylpropan-2-yl)amino]methyl]-3-iodobenzamide
CID 163591034
3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 10121416
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CID 106543986

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzamide?
The IUPAC name of 3-(2-cyclopropylethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzamide (CID 165060733) is 3-(2-cyclopropylethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzamide.
What is the SMILES notation for 3-(2-cyclopropylethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzamide?
The canonical SMILES for 3-(2-cyclopropylethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(CCC2CC2)c1F.
What is the InChIKey of 3-(2-cyclopropylethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzamide?
The InChIKey is FHODPRYVGOLZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F8NO/c1-12-11-15(20(24,21(25,26)27)22(28,29)30)9-10-17(12)31-19(32)16-4-2-3-14(18(16)23)8-7-13-5-6-13/h2-4,9-11,13H,5-8H2,1H3,(H,31,32).
What are the key properties of 3-(2-cyclopropylethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzamide?
3-(2-cyclopropylethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzamide has a molecular weight of 465.38 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzamide is sourced from PubChem (CID 165060733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).