1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene

C10H9ClF4O — CID 82727729

IUPAC1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene
SMILESFc1cc(OCCCC(F)(F)F)ccc1Cl
InChIInChI=1S/C10H9ClF4O/c11-8-3-2-7(6-9(8)12)16-5-1-4-10(13,14)15/h2-3,6H,1,4-5H2
InChIKeyKBDUUBQQQFSRMO-UHFFFAOYSA-N
MW256.63 g/mol
LogP4.20
Rot. Bonds4

About 1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene

1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene (PubChem CID 82727729) has the molecular formula C10H9ClF4O and a molecular weight of 256.63 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene
PubChem CID82727729
Molecular FormulaC10H9ClF4O
Molecular Weight256.63 g/mol
Exact Mass256.03
IUPAC Name1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene
SMILESFc1cc(OCCCC(F)(F)F)ccc1Cl
InChIInChI=1S/C10H9ClF4O/c11-8-3-2-7(6-9(8)12)16-5-1-4-10(13,14)15/h2-3,6H,1,4-5H2
InChIKeyKBDUUBQQQFSRMO-UHFFFAOYSA-N
XLogP4.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.63
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-fluoro-4-(3-methoxypropoxy)benzene
CID 82727335
1-chloro-2-fluoro-4-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106706442
1-chloro-4-(2-cyclopropylethoxy)-2-fluorobenzene
CID 82727266
4-(4,4,4-trifluorobutoxy)benzene-1,2-diamine
CID 106748542
4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 82718053
2-chloro-5-(4,4,4-trifluorobutoxy)pyridine
CID 115519759
1-chloro-4-(2-ethylsulfanylethoxy)-2-fluorobenzene
CID 115899258
4-(2-azidoethoxy)-1-chloro-2-fluorobenzene
CID 82716995
6-(4-chloro-3-fluorophenoxy)hexane-1-sulfonamide
CID 82727709
N-[2-(4-chloro-3-fluorophenoxy)ethyl]butan-1-amine
CID 82727610
4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline
CID 115513611
N-[3-(4-chloro-3-fluorophenoxy)propyl]cyclopentanamine
CID 82727453

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene?
The IUPAC name of 1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene (CID 82727729) is 1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene is Fc1cc(OCCCC(F)(F)F)ccc1Cl.
What is the InChIKey of 1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene?
The InChIKey is KBDUUBQQQFSRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF4O/c11-8-3-2-7(6-9(8)12)16-5-1-4-10(13,14)15/h2-3,6H,1,4-5H2.
What are the key properties of 1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene?
1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene has a molecular weight of 256.63 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene is sourced from PubChem (CID 82727729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).