1-iodo-2-(3-methyl-1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene

C18H16F3IO — CID 154574172

IUPAC1-iodo-2-(3-methyl-1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene
SMILESC=C(C)CC(Oc1cc(C(F)(F)F)ccc1I)c1ccccc1
InChIInChI=1S/C18H16F3IO/c1-12(2)10-16(13-6-4-3-5-7-13)23-17-11-14(18(19,20)21)8-9-15(17)22/h3-9,11,16H,1,10H2,2H3
InChIKeyBRNDYFHGGHBWSX-UHFFFAOYSA-N
MW432.22 g/mol
LogP6.40
Rot. Bonds5

About 1-iodo-2-(3-methyl-1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene

1-iodo-2-(3-methyl-1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene (PubChem CID 154574172) has the molecular formula C18H16F3IO and a molecular weight of 432.22 g/mol. Its IUPAC name is 1-iodo-2-(3-methyl-1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-iodo-2-(3-methyl-1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene
PubChem CID154574172
Molecular FormulaC18H16F3IO
Molecular Weight432.22 g/mol
Exact Mass432.02
IUPAC Name1-iodo-2-(3-methyl-1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene
SMILESC=C(C)CC(Oc1cc(C(F)(F)F)ccc1I)c1ccccc1
InChIInChI=1S/C18H16F3IO/c1-12(2)10-16(13-6-4-3-5-7-13)23-17-11-14(18(19,20)21)8-9-15(17)22/h3-9,11,16H,1,10H2,2H3
InChIKeyBRNDYFHGGHBWSX-UHFFFAOYSA-N
XLogP6.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.22
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-1-phenylbut-3-enyl) formate
CID 143506419
(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206817
2-ethoxy-1-iodo-4-(trifluoromethyl)benzene
CID 164892007
1-(1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene
CID 11130099
3-methyl-N-propyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79178039
[2-methyl-4-(trifluoromethyl)phenyl]-phenylmethanol
CID 102751287
2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile
CID 86759692
2-(2-iodophenoxy)-2-phenylethanamine
CID 55017639
N-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 114616278
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171226961
4-methyl-2-[2-naphthalen-2-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pent-4-enoic acid
CID 45108146
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
CID 171198597

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-(3-methyl-1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-iodo-2-(3-methyl-1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene (CID 154574172) is 1-iodo-2-(3-methyl-1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-iodo-2-(3-methyl-1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-iodo-2-(3-methyl-1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene is C=C(C)CC(Oc1cc(C(F)(F)F)ccc1I)c1ccccc1.
What is the InChIKey of 1-iodo-2-(3-methyl-1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene?
The InChIKey is BRNDYFHGGHBWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3IO/c1-12(2)10-16(13-6-4-3-5-7-13)23-17-11-14(18(19,20)21)8-9-15(17)22/h3-9,11,16H,1,10H2,2H3.
What are the key properties of 1-iodo-2-(3-methyl-1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene?
1-iodo-2-(3-methyl-1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene has a molecular weight of 432.22 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-(3-methyl-1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 154574172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).