ethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol

C22H28F4N2O3 — CID 143399866

IUPACethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol
SMILESC=O.CC.Cc1ccc(Nc2c(F)c(F)cc(F)c2NC2(CC(O)CO)CC2)c(F)c1
InChIInChI=1S/C19H20F4N2O2.C2H6.CH2O/c1-10-2-3-15(12(20)6-10)24-18-16(23)13(21)7-14(22)17(18)25-19(4-5-19)8-11(27)9-26;2*1-2/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3;1-2H3;1H2
InChIKeyPXPCTAJEBLPCQJ-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.82
Rot. Bonds7

About ethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol

ethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol (PubChem CID 143399866) has the molecular formula C22H28F4N2O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is ethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol.

Molecular Properties

Compound Nameethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol
PubChem CID143399866
Molecular FormulaC22H28F4N2O3
Molecular Weight444.47 g/mol
Exact Mass444.20
IUPAC Nameethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol
SMILESC=O.CC.Cc1ccc(Nc2c(F)c(F)cc(F)c2NC2(CC(O)CO)CC2)c(F)c1
InChIInChI=1S/C19H20F4N2O2.C2H6.CH2O/c1-10-2-3-15(12(20)6-10)24-18-16(23)13(21)7-14(22)17(18)25-19(4-5-19)8-11(27)9-26;2*1-2/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3;1-2H3;1H2
InChIKeyPXPCTAJEBLPCQJ-UHFFFAOYSA-N
XLogP4.82
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyanilino]-methylphosphanyl]oxycyclopropyl]propane-1,2-diol
CID 143399835
3,4,6-trifluoro-2-N-(2-fluoro-4-methylphenyl)-1-N-methylbenzene-1,2-diamine
CID 143758150
3-[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-6-methoxy-4-phosphanylanilino]cyclopropyl]propan-1-ol;formaldehyde;methanol
CID 143879970
N-[4,5-difluoro-6-(2-fluoro-4-methylanilino)-1,3-benzoxazol-7-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 123903956
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methylphenyl]hydroxylamine;ethane;ethanol;1-methyl-1-prop-2-enylcyclobutane
CID 143399816
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide;ethane
CID 143815087
ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone
CID 176938927
ethane;6-ethyl-3,4-difluoro-2-N-(2-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 143399809
3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 176938871
1-(2,3-dihydroxypropyl)-N-[4-(2-fluoro-4-methylanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide
CID 143564129
N-[3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-methoxyphenyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide;ethane
CID 143758036

Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol?
The IUPAC name of ethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol (CID 143399866) is ethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol.
What is the SMILES notation for ethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol?
The canonical SMILES for ethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol is C=O.CC.Cc1ccc(Nc2c(F)c(F)cc(F)c2NC2(CC(O)CO)CC2)c(F)c1.
What is the InChIKey of ethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol?
The InChIKey is PXPCTAJEBLPCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N2O2.C2H6.CH2O/c1-10-2-3-15(12(20)6-10)24-18-16(23)13(21)7-14(22)17(18)25-19(4-5-19)8-11(27)9-26;2*1-2/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3;1-2H3;1H2.
What are the key properties of ethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol?
ethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol has a molecular weight of 444.47 g/mol, XLogP of 4.82, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;3-[1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)anilino]cyclopropyl]propane-1,2-diol is sourced from PubChem (CID 143399866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).