1-(chloromethyl)-2-(4,4,4-trifluorobutoxy)naphthalene

C15H14ClF3O — CID 115514409

IUPAC1-(chloromethyl)-2-(4,4,4-trifluorobutoxy)naphthalene
SMILESFC(F)(F)CCCOc1ccc2ccccc2c1CCl
InChIInChI=1S/C15H14ClF3O/c16-10-13-12-5-2-1-4-11(12)6-7-14(13)20-9-3-8-15(17,18)19/h1-2,4-7H,3,8-10H2
InChIKeyKQLHOYWRJPLIQV-UHFFFAOYSA-N
MW302.72 g/mol
LogP5.30
Rot. Bonds5

About 1-(chloromethyl)-2-(4,4,4-trifluorobutoxy)naphthalene

1-(chloromethyl)-2-(4,4,4-trifluorobutoxy)naphthalene (PubChem CID 115514409) has the molecular formula C15H14ClF3O and a molecular weight of 302.72 g/mol. Its IUPAC name is 1-(chloromethyl)-2-(4,4,4-trifluorobutoxy)naphthalene.

Molecular Properties

Compound Name1-(chloromethyl)-2-(4,4,4-trifluorobutoxy)naphthalene
PubChem CID115514409
Molecular FormulaC15H14ClF3O
Molecular Weight302.72 g/mol
Exact Mass302.07
IUPAC Name1-(chloromethyl)-2-(4,4,4-trifluorobutoxy)naphthalene
SMILESFC(F)(F)CCCOc1ccc2ccccc2c1CCl
InChIInChI=1S/C15H14ClF3O/c16-10-13-12-5-2-1-4-11(12)6-7-14(13)20-9-3-8-15(17,18)19/h1-2,4-7H,3,8-10H2
InChIKeyKQLHOYWRJPLIQV-UHFFFAOYSA-N
XLogP5.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.72
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(chloromethyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 43505685
1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene
CID 104648105
1-(chloromethyl)-2-heptoxynaphthalene
CID 43505662
N,N'-bis[2-[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]ethyl]butane-1,4-diamine
CID 44531144
1-(bromomethyl)-2-(2-fluoroethoxy)naphthalene
CID 80696064
1-(chloromethyl)-2-[(3-chlorophenyl)methoxy]naphthalene
CID 43505675
4-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]oxane
CID 62385709
1-ethyl-2-propoxynaphthalene
CID 129259410
3-(2-butoxynaphthalen-1-yl)propan-1-amine
CID 170867884
4-bromo-2-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]thiophene
CID 63534351
4-(4,4,4-trifluorobutoxy)quinolin-8-amine
CID 83060485
1-[2-(3,3-dimethylbutoxy)naphthalen-1-yl]-N-methylmethanamine
CID 61481605

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-(4,4,4-trifluorobutoxy)naphthalene?
The IUPAC name of 1-(chloromethyl)-2-(4,4,4-trifluorobutoxy)naphthalene (CID 115514409) is 1-(chloromethyl)-2-(4,4,4-trifluorobutoxy)naphthalene.
What is the SMILES notation for 1-(chloromethyl)-2-(4,4,4-trifluorobutoxy)naphthalene?
The canonical SMILES for 1-(chloromethyl)-2-(4,4,4-trifluorobutoxy)naphthalene is FC(F)(F)CCCOc1ccc2ccccc2c1CCl.
What is the InChIKey of 1-(chloromethyl)-2-(4,4,4-trifluorobutoxy)naphthalene?
The InChIKey is KQLHOYWRJPLIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3O/c16-10-13-12-5-2-1-4-11(12)6-7-14(13)20-9-3-8-15(17,18)19/h1-2,4-7H,3,8-10H2.
What are the key properties of 1-(chloromethyl)-2-(4,4,4-trifluorobutoxy)naphthalene?
1-(chloromethyl)-2-(4,4,4-trifluorobutoxy)naphthalene has a molecular weight of 302.72 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-(4,4,4-trifluorobutoxy)naphthalene is sourced from PubChem (CID 115514409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).