(1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane

C10H12ClF6NO — CID 7106910

IUPAC(1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane
SMILESCCO[C@@H]1C[C@H]2[C@H](Cl)[C@H]1NC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12ClF6NO/c1-2-19-5-3-4-6(11)7(5)18-8(4,9(12,13)14)10(15,16)17/h4-7,18H,2-3H2,1H3/t4-,5+,6-,7-/m0/s1
InChIKeyRSEPZTQGKVOSMQ-VZFHVOOUSA-N
MW311.65 g/mol
LogP2.85
Rot. Bonds2

About (1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane

(1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane (PubChem CID 7106910) has the molecular formula C10H12ClF6NO and a molecular weight of 311.65 g/mol. Its IUPAC name is (1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane
PubChem CID7106910
Molecular FormulaC10H12ClF6NO
Molecular Weight311.65 g/mol
Exact Mass311.05
IUPAC Name(1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane
SMILESCCO[C@@H]1C[C@H]2[C@H](Cl)[C@H]1NC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12ClF6NO/c1-2-19-5-3-4-6(11)7(5)18-8(4,9(12,13)14)10(15,16)17/h4-7,18H,2-3H2,1H3/t4-,5+,6-,7-/m0/s1
InChIKeyRSEPZTQGKVOSMQ-VZFHVOOUSA-N
XLogP2.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.65
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R,4R,6R,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol
CID 11891655
2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol
CID 4243570
[(1S,4S,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate
CID 50937760
[(1S,4R,6S,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate
CID 124772912
(1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol
CID 11878561
(1R,2S,4R,5R)-4-chloro-5-ethoxy-1,2-difluoro-1,2-bis(trifluoromethyl)cyclohexane
CID 124865085
4-(3-chloro-2-ethoxycyclobutyl)oxy-1,1-dimethylcyclohexane
CID 114342826
[(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 98063243
(1S,2R,4S,5S)-1,2,3,4,5-pentaethoxycyclohexane
CID 118346921
(2-ethoxycyclopropyl)methanol
CID 13465027
1-(3-chloro-2-ethoxycyclobutyl)oxy-2,3,4,5,6-pentafluorobenzene
CID 104675732
1-(3-chloro-2-ethoxycyclobutyl)oxy-4-(trifluoromethyl)benzene
CID 113439942

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane (CID 7106910) is (1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane is CCO[C@@H]1C[C@H]2[C@H](Cl)[C@H]1NC2(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is RSEPZTQGKVOSMQ-VZFHVOOUSA-N. The full InChI is InChI=1S/C10H12ClF6NO/c1-2-19-5-3-4-6(11)7(5)18-8(4,9(12,13)14)10(15,16)17/h4-7,18H,2-3H2,1H3/t4-,5+,6-,7-/m0/s1.
What are the key properties of (1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane?
(1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 311.65 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 7106910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).