2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetic acid;methane

C16H12ClF4N3O3 — CID 19083128

IUPAC2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetic acid;methane
SMILESC.O=C(O)Cn1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C15H8ClF4N3O3.CH4/c16-9-3-7(15(18,19)20)4-10(17)14(9)26-8-1-2-11-12(5-8)23(22-21-11)6-13(24)25;/h1-5H,6H2,(H,24,25);1H4
InChIKeyKJCNRBURPOCSFW-UHFFFAOYSA-N
MW405.74 g/mol
LogP4.76
Rot. Bonds4

About 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetic acid;methane

2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetic acid;methane (PubChem CID 19083128) has the molecular formula C16H12ClF4N3O3 and a molecular weight of 405.74 g/mol. Its IUPAC name is 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetic acid;methane.

Molecular Properties

Compound Name2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetic acid;methane
PubChem CID19083128
Molecular FormulaC16H12ClF4N3O3
Molecular Weight405.74 g/mol
Exact Mass405.05
IUPAC Name2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetic acid;methane
SMILESC.O=C(O)Cn1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C15H8ClF4N3O3.CH4/c16-9-3-7(15(18,19)20)4-10(17)14(9)26-8-1-2-11-12(5-8)23(22-21-11)6-13(24)25;/h1-5H,6H2,(H,24,25);1H4
InChIKeyKJCNRBURPOCSFW-UHFFFAOYSA-N
XLogP4.76
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.74
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetamide
CID 19018497
2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid
CID 19086705
2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenol
CID 15278947
4-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]indazol-1-yl]-2-methylbutanoic acid
CID 67866920
1-chloro-3-fluoro-2-phenoxy-5-(trifluoromethyl)benzene
CID 90892102
(2R)-2-[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 67881161
6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-1H-benzimidazole
CID 19086708
3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenol
CID 14878507
ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]propanoate
CID 19086736
2-(6-aminobenzotriazol-1-yl)acetic acid
CID 83681383
1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene
CID 15278945
6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-ol
CID 19807756

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetic acid;methane?
The IUPAC name of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetic acid;methane (CID 19083128) is 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetic acid;methane.
What is the SMILES notation for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetic acid;methane?
The canonical SMILES for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetic acid;methane is C.O=C(O)Cn1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetic acid;methane?
The InChIKey is KJCNRBURPOCSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF4N3O3.CH4/c16-9-3-7(15(18,19)20)4-10(17)14(9)26-8-1-2-11-12(5-8)23(22-21-11)6-13(24)25;/h1-5H,6H2,(H,24,25);1H4.
What are the key properties of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetic acid;methane?
2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetic acid;methane has a molecular weight of 405.74 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetic acid;methane is sourced from PubChem (CID 19083128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).