1-iodo-2-phenylmethoxy-3,5-bis(trifluoromethyl)benzene

C15H9F6IO — CID 90300169

IUPAC1-iodo-2-phenylmethoxy-3,5-bis(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(I)c(OCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C15H9F6IO/c16-14(17,18)10-6-11(15(19,20)21)13(12(22)7-10)23-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyIPNMBWPTTGGQJM-UHFFFAOYSA-N
MW446.13 g/mol
LogP5.91
Rot. Bonds3

About 1-iodo-2-phenylmethoxy-3,5-bis(trifluoromethyl)benzene

1-iodo-2-phenylmethoxy-3,5-bis(trifluoromethyl)benzene (PubChem CID 90300169) has the molecular formula C15H9F6IO and a molecular weight of 446.13 g/mol. Its IUPAC name is 1-iodo-2-phenylmethoxy-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-iodo-2-phenylmethoxy-3,5-bis(trifluoromethyl)benzene
PubChem CID90300169
Molecular FormulaC15H9F6IO
Molecular Weight446.13 g/mol
Exact Mass445.96
IUPAC Name1-iodo-2-phenylmethoxy-3,5-bis(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(I)c(OCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C15H9F6IO/c16-14(17,18)10-6-11(15(19,20)21)13(12(22)7-10)23-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyIPNMBWPTTGGQJM-UHFFFAOYSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.13
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]pyrrolidine
CID 171507515
4-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazole
CID 171837626
5-fluoro-2-phenylmethoxy-3-(trifluoromethyl)benzoic acid
CID 19888148
1-bromo-5-fluoro-3-iodo-2-phenylmethoxybenzene
CID 171367726
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
1-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 174057400
2-phenylmethoxy-3-(trifluoromethyl)benzoic acid
CID 23450801
N-phenylmethoxy-3-(trifluoromethyl)aniline
CID 154104774
3-(1,3-dioxol-2-yl)-4-phenylmethoxy-5-(trifluoromethyl)benzoic acid
CID 178077175
1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol
CID 159669707
4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmethoxybenzaldehyde
CID 86668560
4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-indene
CID 175348033

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-phenylmethoxy-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-iodo-2-phenylmethoxy-3,5-bis(trifluoromethyl)benzene (CID 90300169) is 1-iodo-2-phenylmethoxy-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-iodo-2-phenylmethoxy-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-iodo-2-phenylmethoxy-3,5-bis(trifluoromethyl)benzene is FC(F)(F)c1cc(I)c(OCc2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of 1-iodo-2-phenylmethoxy-3,5-bis(trifluoromethyl)benzene?
The InChIKey is IPNMBWPTTGGQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6IO/c16-14(17,18)10-6-11(15(19,20)21)13(12(22)7-10)23-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 1-iodo-2-phenylmethoxy-3,5-bis(trifluoromethyl)benzene?
1-iodo-2-phenylmethoxy-3,5-bis(trifluoromethyl)benzene has a molecular weight of 446.13 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-phenylmethoxy-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 90300169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).