1,2-dichloro-4-[(3S)-3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]pentyl]benzene

C20H21Cl2F3 — CID 153230073

IUPAC1,2-dichloro-4-[(3S)-3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]pentyl]benzene
SMILESCc1cc(CC[C@H](C)CCc2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H21Cl2F3/c1-13(3-5-15-7-8-18(21)19(22)12-15)4-6-16-9-14(2)10-17(11-16)20(23,24)25/h7-13H,3-6H2,1-2H3/t13-/m1/s1
InChIKeyWPJNQBLSKAMJJW-CYBMUJFWSA-N
MW389.29 g/mol
LogP7.52
Rot. Bonds6

About 1,2-dichloro-4-[(3S)-3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]pentyl]benzene

1,2-dichloro-4-[(3S)-3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]pentyl]benzene (PubChem CID 153230073) has the molecular formula C20H21Cl2F3 and a molecular weight of 389.29 g/mol. Its IUPAC name is 1,2-dichloro-4-[(3S)-3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]pentyl]benzene.

Molecular Properties

Compound Name1,2-dichloro-4-[(3S)-3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]pentyl]benzene
PubChem CID153230073
Molecular FormulaC20H21Cl2F3
Molecular Weight389.29 g/mol
Exact Mass388.10
IUPAC Name1,2-dichloro-4-[(3S)-3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]pentyl]benzene
SMILESCc1cc(CC[C@H](C)CCc2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H21Cl2F3/c1-13(3-5-15-7-8-18(21)19(22)12-15)4-6-16-9-14(2)10-17(11-16)20(23,24)25/h7-13H,3-6H2,1-2H3/t13-/m1/s1
InChIKeyWPJNQBLSKAMJJW-CYBMUJFWSA-N
XLogP7.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.29
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-[(3S)-3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]pentyl]benzene?
The IUPAC name of 1,2-dichloro-4-[(3S)-3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]pentyl]benzene (CID 153230073) is 1,2-dichloro-4-[(3S)-3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]pentyl]benzene.
What is the SMILES notation for 1,2-dichloro-4-[(3S)-3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]pentyl]benzene?
The canonical SMILES for 1,2-dichloro-4-[(3S)-3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]pentyl]benzene is Cc1cc(CC[C@H](C)CCc2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1,2-dichloro-4-[(3S)-3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]pentyl]benzene?
The InChIKey is WPJNQBLSKAMJJW-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21Cl2F3/c1-13(3-5-15-7-8-18(21)19(22)12-15)4-6-16-9-14(2)10-17(11-16)20(23,24)25/h7-13H,3-6H2,1-2H3/t13-/m1/s1.
What are the key properties of 1,2-dichloro-4-[(3S)-3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]pentyl]benzene?
1,2-dichloro-4-[(3S)-3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]pentyl]benzene has a molecular weight of 389.29 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-[(3S)-3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]pentyl]benzene is sourced from PubChem (CID 153230073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).