1-[3-chloro-3-[1-chloro-3-(4-fluorophenyl)propoxy]propyl]-4-fluorobenzene

C18H18Cl2F2O — CID 139900232

IUPAC1-[3-chloro-3-[1-chloro-3-(4-fluorophenyl)propoxy]propyl]-4-fluorobenzene
SMILESFc1ccc(CCC(Cl)OC(Cl)CCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H18Cl2F2O/c19-17(11-5-13-1-7-15(21)8-2-13)23-18(20)12-6-14-3-9-16(22)10-4-14/h1-4,7-10,17-18H,5-6,11-12H2
InChIKeyNYQQNNRGVUCMON-UHFFFAOYSA-N
MW359.24 g/mol
LogP5.68
Rot. Bonds8

About 1-[3-chloro-3-[1-chloro-3-(4-fluorophenyl)propoxy]propyl]-4-fluorobenzene

1-[3-chloro-3-[1-chloro-3-(4-fluorophenyl)propoxy]propyl]-4-fluorobenzene (PubChem CID 139900232) has the molecular formula C18H18Cl2F2O and a molecular weight of 359.24 g/mol. Its IUPAC name is 1-[3-chloro-3-[1-chloro-3-(4-fluorophenyl)propoxy]propyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[3-chloro-3-[1-chloro-3-(4-fluorophenyl)propoxy]propyl]-4-fluorobenzene
PubChem CID139900232
Molecular FormulaC18H18Cl2F2O
Molecular Weight359.24 g/mol
Exact Mass358.07
IUPAC Name1-[3-chloro-3-[1-chloro-3-(4-fluorophenyl)propoxy]propyl]-4-fluorobenzene
SMILESFc1ccc(CCC(Cl)OC(Cl)CCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H18Cl2F2O/c19-17(11-5-13-1-7-15(21)8-2-13)23-18(20)12-6-14-3-9-16(22)10-4-14/h1-4,7-10,17-18H,5-6,11-12H2
InChIKeyNYQQNNRGVUCMON-UHFFFAOYSA-N
XLogP5.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.24
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methylpentyl)-4-fluorobenzene
CID 63460750
[(2R)-4-(4-fluorophenyl)butan-2-yl]azanium
CID 7449312
1-fluoro-4-[3-[3-(4-fluorophenyl)-1-phenylpropoxy]-3-phenylpropyl]benzene
CID 141324815
1-fluoro-4-(3-iodobutyl)benzene
CID 162353142
(2R)-4-(4-fluorophenyl)-N-methylbutan-2-amine
CID 42077676
1-(2-azidoethyl)-4-fluorobenzene
CID 59667428
methyl 4-(4-fluorophenyl)-2-hydroxybutanoate
CID 67031210
1-[chloro-[2-[(4-fluorophenyl)methyl]phenyl]methyl]-2-[(4-fluorophenyl)methyl]benzene
CID 69230893
1-fluoro-4-propylbenzene
CID 2737505
1,3-bis(4-fluorophenyl)propyl nitrate
CID 174507508
1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4-difluorobenzene
CID 63433827
1-(5-chloropentyl)-4-fluorobenzene
CID 57030730

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-3-[1-chloro-3-(4-fluorophenyl)propoxy]propyl]-4-fluorobenzene?
The IUPAC name of 1-[3-chloro-3-[1-chloro-3-(4-fluorophenyl)propoxy]propyl]-4-fluorobenzene (CID 139900232) is 1-[3-chloro-3-[1-chloro-3-(4-fluorophenyl)propoxy]propyl]-4-fluorobenzene.
What is the SMILES notation for 1-[3-chloro-3-[1-chloro-3-(4-fluorophenyl)propoxy]propyl]-4-fluorobenzene?
The canonical SMILES for 1-[3-chloro-3-[1-chloro-3-(4-fluorophenyl)propoxy]propyl]-4-fluorobenzene is Fc1ccc(CCC(Cl)OC(Cl)CCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[3-chloro-3-[1-chloro-3-(4-fluorophenyl)propoxy]propyl]-4-fluorobenzene?
The InChIKey is NYQQNNRGVUCMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F2O/c19-17(11-5-13-1-7-15(21)8-2-13)23-18(20)12-6-14-3-9-16(22)10-4-14/h1-4,7-10,17-18H,5-6,11-12H2.
What are the key properties of 1-[3-chloro-3-[1-chloro-3-(4-fluorophenyl)propoxy]propyl]-4-fluorobenzene?
1-[3-chloro-3-[1-chloro-3-(4-fluorophenyl)propoxy]propyl]-4-fluorobenzene has a molecular weight of 359.24 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-3-[1-chloro-3-(4-fluorophenyl)propoxy]propyl]-4-fluorobenzene is sourced from PubChem (CID 139900232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).