(1R,2S,3R,4S)-1,7,7-trimethyl-3-(2,3,4,5,6-pentafluoroanilino)bicyclo[2.2.1]heptan-2-ol

C16H18F5NO — CID 10359573

IUPAC(1R,2S,3R,4S)-1,7,7-trimethyl-3-(2,3,4,5,6-pentafluoroanilino)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H18F5NO/c1-15(2)6-4-5-16(15,3)14(23)12(6)22-13-10(20)8(18)7(17)9(19)11(13)21/h6,12,14,22-23H,4-5H2,1-3H3/t6-,12-,14-,16+/m1/s1
InChIKeyZBJOUBYXLOBKJU-APZYXJGVSA-N
MW335.32 g/mol
LogP3.98
Rot. Bonds2

About (1R,2S,3R,4S)-1,7,7-trimethyl-3-(2,3,4,5,6-pentafluoroanilino)bicyclo[2.2.1]heptan-2-ol

(1R,2S,3R,4S)-1,7,7-trimethyl-3-(2,3,4,5,6-pentafluoroanilino)bicyclo[2.2.1]heptan-2-ol (PubChem CID 10359573) has the molecular formula C16H18F5NO and a molecular weight of 335.32 g/mol. Its IUPAC name is (1R,2S,3R,4S)-1,7,7-trimethyl-3-(2,3,4,5,6-pentafluoroanilino)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,3R,4S)-1,7,7-trimethyl-3-(2,3,4,5,6-pentafluoroanilino)bicyclo[2.2.1]heptan-2-ol
PubChem CID10359573
Molecular FormulaC16H18F5NO
Molecular Weight335.32 g/mol
Exact Mass335.13
IUPAC Name(1R,2S,3R,4S)-1,7,7-trimethyl-3-(2,3,4,5,6-pentafluoroanilino)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H18F5NO/c1-15(2)6-4-5-16(15,3)14(23)12(6)22-13-10(20)8(18)7(17)9(19)11(13)21/h6,12,14,22-23H,4-5H2,1-3H3/t6-,12-,14-,16+/m1/s1
InChIKeyZBJOUBYXLOBKJU-APZYXJGVSA-N
XLogP3.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-1,7,7-trimethyl-3-(2,3,4,5,6-pentafluoroanilino)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2S,3R,4S)-1,7,7-trimethyl-3-(2,3,4,5,6-pentafluoroanilino)bicyclo[2.2.1]heptan-2-ol (CID 10359573) is (1R,2S,3R,4S)-1,7,7-trimethyl-3-(2,3,4,5,6-pentafluoroanilino)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,3R,4S)-1,7,7-trimethyl-3-(2,3,4,5,6-pentafluoroanilino)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,3R,4S)-1,7,7-trimethyl-3-(2,3,4,5,6-pentafluoroanilino)bicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (1R,2S,3R,4S)-1,7,7-trimethyl-3-(2,3,4,5,6-pentafluoroanilino)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is ZBJOUBYXLOBKJU-APZYXJGVSA-N. The full InChI is InChI=1S/C16H18F5NO/c1-15(2)6-4-5-16(15,3)14(23)12(6)22-13-10(20)8(18)7(17)9(19)11(13)21/h6,12,14,22-23H,4-5H2,1-3H3/t6-,12-,14-,16+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-1,7,7-trimethyl-3-(2,3,4,5,6-pentafluoroanilino)bicyclo[2.2.1]heptan-2-ol?
(1R,2S,3R,4S)-1,7,7-trimethyl-3-(2,3,4,5,6-pentafluoroanilino)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 335.32 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-1,7,7-trimethyl-3-(2,3,4,5,6-pentafluoroanilino)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 10359573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).