N-bis[3,5-bis(trifluoromethyl)anilino]phosphoryl-3,5-bis(trifluoromethyl)aniline

C24H12F18N3OP — CID 102421192

IUPACN-bis[3,5-bis(trifluoromethyl)anilino]phosphoryl-3,5-bis(trifluoromethyl)aniline
SMILESO=P(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H12F18N3OP/c25-19(26,27)10-1-11(20(28,29)30)5-16(4-10)43-47(46,44-17-6-12(21(31,32)33)2-13(7-17)22(34,35)36)45-18-8-14(23(37,38)39)3-15(9-18)24(40,41)42/h1-9H,(H3,43,44,45,46)
InChIKeyKZHGDSUSUQTJHA-UHFFFAOYSA-N
MW731.32 g/mol
LogP11.54
Rot. Bonds6

About N-bis[3,5-bis(trifluoromethyl)anilino]phosphoryl-3,5-bis(trifluoromethyl)aniline

N-bis[3,5-bis(trifluoromethyl)anilino]phosphoryl-3,5-bis(trifluoromethyl)aniline (PubChem CID 102421192) has the molecular formula C24H12F18N3OP and a molecular weight of 731.32 g/mol. Its IUPAC name is N-bis[3,5-bis(trifluoromethyl)anilino]phosphoryl-3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-bis[3,5-bis(trifluoromethyl)anilino]phosphoryl-3,5-bis(trifluoromethyl)aniline
PubChem CID102421192
Molecular FormulaC24H12F18N3OP
Molecular Weight731.32 g/mol
Exact Mass731.04
IUPAC NameN-bis[3,5-bis(trifluoromethyl)anilino]phosphoryl-3,5-bis(trifluoromethyl)aniline
SMILESO=P(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H12F18N3OP/c25-19(26,27)10-1-11(20(28,29)30)5-16(4-10)43-47(46,44-17-6-12(21(31,32)33)2-13(7-17)22(34,35)36)45-18-8-14(23(37,38)39)3-15(9-18)24(40,41)42/h1-9H,(H3,43,44,45,46)
InChIKeyKZHGDSUSUQTJHA-UHFFFAOYSA-N
XLogP11.54
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.32
LogP ≤ 511.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]formamide
CID 11322837
N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 18328560
N-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-3-methylbenzamide
CID 59263648
5-acetamido-N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxybenzamide
CID 71554885
3-tert-butyl-N-methyl-5-(trifluoromethyl)aniline
CID 131522513
N-ethenyl-3,5-bis(trifluoromethyl)aniline
CID 163887176
N-[[3,5-bis(trifluoromethyl)anilino]-dimethylsilyl]-3,5-bis(trifluoromethyl)aniline
CID 18328539
1,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-sulfanylurea
CID 90939077
N-[3,5-bis(trifluoromethyl)phenyl]-5-(3,3-dimethylbutyl)-2-hydroxybenzamide
CID 87679807
trans-(1R,2R)-1-N,2-N-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphoryl]cyclohexane-1,2-diamine
CID 101411688
N-cyclopropyl-3,5-bis(trifluoromethyl)aniline
CID 86655697
3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione
CID 171057092

Frequently Asked Questions

What is the IUPAC name of N-bis[3,5-bis(trifluoromethyl)anilino]phosphoryl-3,5-bis(trifluoromethyl)aniline?
The IUPAC name of N-bis[3,5-bis(trifluoromethyl)anilino]phosphoryl-3,5-bis(trifluoromethyl)aniline (CID 102421192) is N-bis[3,5-bis(trifluoromethyl)anilino]phosphoryl-3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for N-bis[3,5-bis(trifluoromethyl)anilino]phosphoryl-3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for N-bis[3,5-bis(trifluoromethyl)anilino]phosphoryl-3,5-bis(trifluoromethyl)aniline is O=P(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-bis[3,5-bis(trifluoromethyl)anilino]phosphoryl-3,5-bis(trifluoromethyl)aniline?
The InChIKey is KZHGDSUSUQTJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F18N3OP/c25-19(26,27)10-1-11(20(28,29)30)5-16(4-10)43-47(46,44-17-6-12(21(31,32)33)2-13(7-17)22(34,35)36)45-18-8-14(23(37,38)39)3-15(9-18)24(40,41)42/h1-9H,(H3,43,44,45,46).
What are the key properties of N-bis[3,5-bis(trifluoromethyl)anilino]phosphoryl-3,5-bis(trifluoromethyl)aniline?
N-bis[3,5-bis(trifluoromethyl)anilino]phosphoryl-3,5-bis(trifluoromethyl)aniline has a molecular weight of 731.32 g/mol, XLogP of 11.54, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis[3,5-bis(trifluoromethyl)anilino]phosphoryl-3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 102421192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).