4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-propylphenyl]benzonitrile

C19H13BrF7N — CID 173059654

IUPAC4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-propylphenyl]benzonitrile
SMILESCCCc1cc(Br)c(-c2ccc(C#N)cc2)c(C(F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C19H13BrF7N/c1-2-3-12-8-14(17(21,18(22,23)24)19(25,26)27)16(15(20)9-12)13-6-4-11(10-28)5-7-13/h4-9H,2-3H2,1H3
InChIKeyHBYUOCPUXCABMS-UHFFFAOYSA-N
MW468.21 g/mol
LogP7.23
Rot. Bonds4

About 4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-propylphenyl]benzonitrile

4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-propylphenyl]benzonitrile (PubChem CID 173059654) has the molecular formula C19H13BrF7N and a molecular weight of 468.21 g/mol. Its IUPAC name is 4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-propylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-propylphenyl]benzonitrile
PubChem CID173059654
Molecular FormulaC19H13BrF7N
Molecular Weight468.21 g/mol
Exact Mass467.01
IUPAC Name4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-propylphenyl]benzonitrile
SMILESCCCc1cc(Br)c(-c2ccc(C#N)cc2)c(C(F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C19H13BrF7N/c1-2-3-12-8-14(17(21,18(22,23)24)19(25,26)27)16(15(20)9-12)13-6-4-11(10-28)5-7-13/h4-9H,2-3H2,1H3
InChIKeyHBYUOCPUXCABMS-UHFFFAOYSA-N
XLogP7.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.21
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-iodo-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzonitrile
CID 173054636
ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
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4-(2-propan-2-yl-4-propylphenyl)benzonitrile
CID 175441217
4-(6-nonylnaphthalen-2-yl)benzonitrile
CID 631985
4-(4-propylphenoxy)benzonitrile
CID 20986267
4-(2,6-ditert-butyl-4-propylphenyl)phenol
CID 175331459
1,3,5-tripropyl-2-[4-(trifluoromethyl)phenyl]benzene
CID 123667290
4-heptylbenzonitrile
CID 575863
3-propylbenzonitrile
CID 18415311
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239
4-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
CID 107739632
4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile
CID 139850430

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-propylphenyl]benzonitrile?
The IUPAC name of 4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-propylphenyl]benzonitrile (CID 173059654) is 4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-propylphenyl]benzonitrile.
What is the SMILES notation for 4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-propylphenyl]benzonitrile?
The canonical SMILES for 4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-propylphenyl]benzonitrile is CCCc1cc(Br)c(-c2ccc(C#N)cc2)c(C(F)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-propylphenyl]benzonitrile?
The InChIKey is HBYUOCPUXCABMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF7N/c1-2-3-12-8-14(17(21,18(22,23)24)19(25,26)27)16(15(20)9-12)13-6-4-11(10-28)5-7-13/h4-9H,2-3H2,1H3.
What are the key properties of 4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-propylphenyl]benzonitrile?
4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-propylphenyl]benzonitrile has a molecular weight of 468.21 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-propylphenyl]benzonitrile is sourced from PubChem (CID 173059654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).