[(1R,2R,4S)-7-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol

C16H21ClFNO — CID 146044149

IUPAC[(1R,2R,4S)-7-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H21ClFNO/c1-2-16(10-20)8-12-4-6-15(16)19(12)9-11-3-5-14(18)13(17)7-11/h3,5,7,12,15,20H,2,4,6,8-10H2,1H3/t12-,15+,16-/m0/s1
InChIKeyQMXUDLSNTHZUHN-MAZHCROVSA-N
MW297.80 g/mol
LogP3.60
Rot. Bonds4

About [(1R,2R,4S)-7-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol

[(1R,2R,4S)-7-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol (PubChem CID 146044149) has the molecular formula C16H21ClFNO and a molecular weight of 297.80 g/mol. Its IUPAC name is [(1R,2R,4S)-7-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol.

Molecular Properties

Compound Name[(1R,2R,4S)-7-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol
PubChem CID146044149
Molecular FormulaC16H21ClFNO
Molecular Weight297.80 g/mol
Exact Mass297.13
IUPAC Name[(1R,2R,4S)-7-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H21ClFNO/c1-2-16(10-20)8-12-4-6-15(16)19(12)9-11-3-5-14(18)13(17)7-11/h3,5,7,12,15,20H,2,4,6,8-10H2,1H3/t12-,15+,16-/m0/s1
InChIKeyQMXUDLSNTHZUHN-MAZHCROVSA-N
XLogP3.60
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62740542
4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzonitrile
CID 146041894
4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide
CID 146045320
[(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol
CID 146044423
3-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropyl-5-methylpyrrolidin-3-ol
CID 103039184
1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid
CID 103041924
[(1S,2S,4R)-2-benzyl-7-[(1-ethylpyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol
CID 165422531
1-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]piperidin-4-ol
CID 70735974
1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 81155927
1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentan-1-ol
CID 103039036
1-[(3-chloro-4-fluorophenyl)methyl]azetidine
CID 126990716
ethyl (1R,2R,4S)-2-ethyl-7-[[4-(2-hydroxyethoxy)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146044843

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-7-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The IUPAC name of [(1R,2R,4S)-7-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol (CID 146044149) is [(1R,2R,4S)-7-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol.
What is the SMILES notation for [(1R,2R,4S)-7-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The canonical SMILES for [(1R,2R,4S)-7-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol is CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2Cc1ccc(F)c(Cl)c1.
What is the InChIKey of [(1R,2R,4S)-7-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The InChIKey is QMXUDLSNTHZUHN-MAZHCROVSA-N. The full InChI is InChI=1S/C16H21ClFNO/c1-2-16(10-20)8-12-4-6-15(16)19(12)9-11-3-5-14(18)13(17)7-11/h3,5,7,12,15,20H,2,4,6,8-10H2,1H3/t12-,15+,16-/m0/s1.
What are the key properties of [(1R,2R,4S)-7-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
[(1R,2R,4S)-7-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol has a molecular weight of 297.80 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-7-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol is sourced from PubChem (CID 146044149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).