4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene

C11H7Cl2F3 — CID 170468214

IUPAC4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Cl)ccc1C#CCCCl
InChIInChI=1S/C11H7Cl2F3/c12-6-2-1-3-8-4-5-9(13)7-10(8)11(14,15)16/h4-5,7H,2,6H2
InChIKeyROWSJRPKOACXEM-UHFFFAOYSA-N
MW267.08 g/mol
LogP4.34
Rot. Bonds1

About 4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene

4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene (PubChem CID 170468214) has the molecular formula C11H7Cl2F3 and a molecular weight of 267.08 g/mol. Its IUPAC name is 4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene
PubChem CID170468214
Molecular FormulaC11H7Cl2F3
Molecular Weight267.08 g/mol
Exact Mass265.99
IUPAC Name4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Cl)ccc1C#CCCCl
InChIInChI=1S/C11H7Cl2F3/c12-6-2-1-3-8-4-5-9(13)7-10(8)11(14,15)16/h4-5,7H,2,6H2
InChIKeyROWSJRPKOACXEM-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.08
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 169485374
4-chloro-2-(4-chlorobut-1-ynyl)-1-fluorobenzene
CID 170467363
4-chloro-1-ethynyl-2-(trifluoromethyl)benzene
CID 53434639
2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline
CID 170467805
1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene
CID 60799689
4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 107289490
1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 65202491
5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol
CID 22678055
4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
CID 170465425
tert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate
CID 90087052
4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde
CID 170467657
3-amino-4-(4-chlorobut-1-ynyl)phenol
CID 170467549

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene (CID 170468214) is 4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene is FC(F)(F)c1cc(Cl)ccc1C#CCCCl.
What is the InChIKey of 4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene?
The InChIKey is ROWSJRPKOACXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2F3/c12-6-2-1-3-8-4-5-9(13)7-10(8)11(14,15)16/h4-5,7H,2,6H2.
What are the key properties of 4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene?
4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene has a molecular weight of 267.08 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 170468214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).