(1S,2R,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide

C12H18F3NO2 — CID 124733009

IUPAC(1S,2R,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCC[C@@H](O)C(F)(F)F)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)10(17)3-4-16-11(18)9-6-7-1-2-8(9)5-7/h7-10,17H,1-6H2,(H,16,18)/t7-,8-,9+,10+/m0/s1
InChIKeyKDWLQUYJOSXOMJ-AXTSPUMRSA-N
MW265.27 g/mol
LogP1.85
Rot. Bonds4

About (1S,2R,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 124733009) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is (1S,2R,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID124733009
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Name(1S,2R,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCC[C@@H](O)C(F)(F)F)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)10(17)3-4-16-11(18)9-6-7-1-2-8(9)5-7/h7-10,17H,1-6H2,(H,16,18)/t7-,8-,9+,10+/m0/s1
InChIKeyKDWLQUYJOSXOMJ-AXTSPUMRSA-N
XLogP1.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124733008
(1S,2S,4S)-N-[2-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124716151
(1R,2S,4R)-N-[2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98123961
N-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 114301869
N-[3-(bicyclo[2.2.1]heptane-2-carbonylamino)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 4122681
(1R,2R,4S)-N-propylbicyclo[2.2.1]heptane-2-carboxamide
CID 11074023
(1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide
CID 98289110
N-(3-chloro-4-methoxybutyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 106243658
N-(3-aminopropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 61365117
5-(bicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid
CID 113440573
N-(2,3-dihydroxypropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 66176464
N-[2-(methylamino)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 103512804

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 124733009) is (1S,2R,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide is O=C(NCC[C@@H](O)C(F)(F)F)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2R,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is KDWLQUYJOSXOMJ-AXTSPUMRSA-N. The full InChI is InChI=1S/C12H18F3NO2/c13-12(14,15)10(17)3-4-16-11(18)9-6-7-1-2-8(9)5-7/h7-10,17H,1-6H2,(H,16,18)/t7-,8-,9+,10+/m0/s1.
What are the key properties of (1S,2R,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 265.27 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 124733009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).