1,2-dichloro-4-[(3S)-5-(3-fluoro-4-methylphenyl)-3-methylpentyl]benzene

C19H21Cl2F — CID 147947080

IUPAC1,2-dichloro-4-[(3S)-5-(3-fluoro-4-methylphenyl)-3-methylpentyl]benzene
SMILESCc1ccc(CC[C@H](C)CCc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C19H21Cl2F/c1-13(3-6-15-9-10-17(20)18(21)11-15)4-7-16-8-5-14(2)19(22)12-16/h5,8-13H,3-4,6-7H2,1-2H3/t13-/m1/s1
InChIKeyIMWMFCVZUDOZNZ-CYBMUJFWSA-N
MW339.28 g/mol
LogP6.64
Rot. Bonds6

About 1,2-dichloro-4-[(3S)-5-(3-fluoro-4-methylphenyl)-3-methylpentyl]benzene

1,2-dichloro-4-[(3S)-5-(3-fluoro-4-methylphenyl)-3-methylpentyl]benzene (PubChem CID 147947080) has the molecular formula C19H21Cl2F and a molecular weight of 339.28 g/mol. Its IUPAC name is 1,2-dichloro-4-[(3S)-5-(3-fluoro-4-methylphenyl)-3-methylpentyl]benzene.

Molecular Properties

Compound Name1,2-dichloro-4-[(3S)-5-(3-fluoro-4-methylphenyl)-3-methylpentyl]benzene
PubChem CID147947080
Molecular FormulaC19H21Cl2F
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1,2-dichloro-4-[(3S)-5-(3-fluoro-4-methylphenyl)-3-methylpentyl]benzene
SMILESCc1ccc(CC[C@H](C)CCc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C19H21Cl2F/c1-13(3-6-15-9-10-17(20)18(21)11-15)4-7-16-8-5-14(2)19(22)12-16/h5,8-13H,3-4,6-7H2,1-2H3/t13-/m1/s1
InChIKeyIMWMFCVZUDOZNZ-CYBMUJFWSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.28
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-dichloro-4-[(3S)-3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]pentyl]benzene
CID 153230073
1,2-dichloro-4-(3-chlorobutyl)benzene
CID 63461279
4-(4-bromo-3-methylbutyl)-2-chloro-1-fluorobenzene
CID 103041716
1-chloro-2-methyl-4-(3-methylpentyl)benzene
CID 91237561
4-(3,4-dichlorophenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 64665023
4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-fluoro-1-methylbenzene
CID 63531447
1,2-dichloro-4-(3-chloro-4-methylpentyl)benzene
CID 63460559
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 55244423
[5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium
CID 147086633
2-(3,4-dichlorophenyl)-1-(3-fluoro-4-methylphenyl)-N-methylethanamine
CID 63413610
5-(4-fluoro-3-methylphenyl)-3-methyl-N-propan-2-ylpentan-1-amine
CID 79735912
5-(3,4-difluorophenyl)-3-methyl-N-propan-2-ylpentan-1-amine
CID 65304479

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-[(3S)-5-(3-fluoro-4-methylphenyl)-3-methylpentyl]benzene?
The IUPAC name of 1,2-dichloro-4-[(3S)-5-(3-fluoro-4-methylphenyl)-3-methylpentyl]benzene (CID 147947080) is 1,2-dichloro-4-[(3S)-5-(3-fluoro-4-methylphenyl)-3-methylpentyl]benzene.
What is the SMILES notation for 1,2-dichloro-4-[(3S)-5-(3-fluoro-4-methylphenyl)-3-methylpentyl]benzene?
The canonical SMILES for 1,2-dichloro-4-[(3S)-5-(3-fluoro-4-methylphenyl)-3-methylpentyl]benzene is Cc1ccc(CC[C@H](C)CCc2ccc(Cl)c(Cl)c2)cc1F.
What is the InChIKey of 1,2-dichloro-4-[(3S)-5-(3-fluoro-4-methylphenyl)-3-methylpentyl]benzene?
The InChIKey is IMWMFCVZUDOZNZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21Cl2F/c1-13(3-6-15-9-10-17(20)18(21)11-15)4-7-16-8-5-14(2)19(22)12-16/h5,8-13H,3-4,6-7H2,1-2H3/t13-/m1/s1.
What are the key properties of 1,2-dichloro-4-[(3S)-5-(3-fluoro-4-methylphenyl)-3-methylpentyl]benzene?
1,2-dichloro-4-[(3S)-5-(3-fluoro-4-methylphenyl)-3-methylpentyl]benzene has a molecular weight of 339.28 g/mol, XLogP of 6.64, 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)-5-(3-fluoro-4-methylphenyl)-3-methylpentyl]benzene is sourced from PubChem (CID 147947080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).