2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene

C18H20ClF3 — CID 142425604

IUPAC2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
SMILESCC(C)c1cc(F)ccc1F.CC(C)c1ccc(F)cc1Cl
InChIInChI=1S/C9H10ClF.C9H10F2/c1-6(2)8-4-3-7(11)5-9(8)10;1-6(2)8-5-7(10)3-4-9(8)11/h2*3-6H,1-2H3
InChIKeyXFCKMZFJBWNZPZ-UHFFFAOYSA-N
MW328.81 g/mol
LogP6.69
Rot. Bonds2

About 2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene

2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene (PubChem CID 142425604) has the molecular formula C18H20ClF3 and a molecular weight of 328.81 g/mol. Its IUPAC name is 2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene.

Molecular Properties

Compound Name2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
PubChem CID142425604
Molecular FormulaC18H20ClF3
Molecular Weight328.81 g/mol
Exact Mass328.12
IUPAC Name2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
SMILESCC(C)c1cc(F)ccc1F.CC(C)c1ccc(F)cc1Cl
InChIInChI=1S/C9H10ClF.C9H10F2/c1-6(2)8-4-3-7(11)5-9(8)10;1-6(2)8-5-7(10)3-4-9(8)11/h2*3-6H,1-2H3
InChIKeyXFCKMZFJBWNZPZ-UHFFFAOYSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.81
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(2-chloro-4-fluorophenyl)-1-(2,5-difluorophenyl)-N-methylmethanamine
CID 43482921
4-chloro-2-fluoro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;ethane
CID 166121933
1,3-difluoro-2-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
CID 160709728
1-(2-chloro-4-fluorophenyl)ethanamine
CID 18542888
2,4-dichloro-1-[chloro-(2,5-difluorophenyl)methyl]benzene
CID 63430449
1,2-difluoro-4-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
CID 169242567
2-(1-chloroethyl)-1,4-difluorobenzene
CID 43114942
(2,4-dichlorophenyl)-(2,5-difluorophenyl)methanamine
CID 43197872
N-[(2-chloro-4-fluorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43495680
4-chloro-1-fluoro-2-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;1,2-dichloro-3-propan-2-ylbenzene;1,4-dichloro-2-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene
CID 162239792
1-chloro-4-propan-2-ylbenzene;2,4-dichloro-1-propan-2-ylbenzene
CID 158524706
2-(2-chloro-4-fluorophenyl)propan-1-amine
CID 66438470

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene?
The IUPAC name of 2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene (CID 142425604) is 2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene.
What is the SMILES notation for 2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene?
The canonical SMILES for 2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene is CC(C)c1cc(F)ccc1F.CC(C)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene?
The InChIKey is XFCKMZFJBWNZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF.C9H10F2/c1-6(2)8-4-3-7(11)5-9(8)10;1-6(2)8-5-7(10)3-4-9(8)11/h2*3-6H,1-2H3.
What are the key properties of 2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene?
2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene has a molecular weight of 328.81 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene is sourced from PubChem (CID 142425604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).