2-fluoro-1-propyl-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethyl]benzene

C26H26F4 — CID 162550685

IUPAC2-fluoro-1-propyl-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethyl]benzene
SMILESCCCc1ccc(CCc2ccc(C[C@@H](c3ccccc3)C(F)(F)F)cc2)cc1F
InChIInChI=1S/C26H26F4/c1-2-6-23-16-15-21(18-25(23)27)14-11-19-9-12-20(13-10-19)17-24(26(28,29)30)22-7-4-3-5-8-22/h3-5,7-10,12-13,15-16,18,24H,2,6,11,14,17H2,1H3/t24-/m0/s1
InChIKeyKZGDONIOOZWYEX-DEOSSOPVSA-N
MW414.49 g/mol
LogP7.45
Rot. Bonds8

About 2-fluoro-1-propyl-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethyl]benzene

2-fluoro-1-propyl-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethyl]benzene (PubChem CID 162550685) has the molecular formula C26H26F4 and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-fluoro-1-propyl-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-propyl-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethyl]benzene
PubChem CID162550685
Molecular FormulaC26H26F4
Molecular Weight414.49 g/mol
Exact Mass414.20
IUPAC Name2-fluoro-1-propyl-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethyl]benzene
SMILESCCCc1ccc(CCc2ccc(C[C@@H](c3ccccc3)C(F)(F)F)cc2)cc1F
InChIInChI=1S/C26H26F4/c1-2-6-23-16-15-21(18-25(23)27)14-11-19-9-12-20(13-10-19)17-24(26(28,29)30)22-7-4-3-5-8-22/h3-5,7-10,12-13,15-16,18,24H,2,6,11,14,17H2,1H3/t24-/m0/s1
InChIKeyKZGDONIOOZWYEX-DEOSSOPVSA-N
XLogP7.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

p-Terphenyl
CID 7115
Triphenylmethane
CID 10614
Trityl hexafluorophosphate
CID 2723954
Triphenylcarbenium tetrafluoroborate
CID 2723955
1,1,1-Triphenylethane
CID 78926
p-Quaterphenyl
CID 8677
4-Trifluoromethylbiphenyl
CID 9877863
4-Isopropylbiphenyl
CID 23503
1-Methyl-4-[(trans,trans)-4'-propyl[1,1'-bicyclohexyl]-4-yl]benzene
CID 576378
Bis-MSB
CID 94347
1,4-Dicyclohexylbenzene
CID 70664
4,4'-Diphenylstilbene
CID 5379121

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-propyl-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethyl]benzene?
The IUPAC name of 2-fluoro-1-propyl-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethyl]benzene (CID 162550685) is 2-fluoro-1-propyl-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethyl]benzene.
What is the SMILES notation for 2-fluoro-1-propyl-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethyl]benzene?
The canonical SMILES for 2-fluoro-1-propyl-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethyl]benzene is CCCc1ccc(CCc2ccc(C[C@@H](c3ccccc3)C(F)(F)F)cc2)cc1F.
What is the InChIKey of 2-fluoro-1-propyl-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethyl]benzene?
The InChIKey is KZGDONIOOZWYEX-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26F4/c1-2-6-23-16-15-21(18-25(23)27)14-11-19-9-12-20(13-10-19)17-24(26(28,29)30)22-7-4-3-5-8-22/h3-5,7-10,12-13,15-16,18,24H,2,6,11,14,17H2,1H3/t24-/m0/s1.
What are the key properties of 2-fluoro-1-propyl-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethyl]benzene?
2-fluoro-1-propyl-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethyl]benzene has a molecular weight of 414.49 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-propyl-4-[2-[4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]phenyl]ethyl]benzene is sourced from PubChem (CID 162550685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).