(1S)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide;(1R)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide

C22H20F6N2O2 — CID 139188876

IUPAC(1S)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide;(1R)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide
SMILESO=C(NCc1ccccc1)[C@@]1(F)CC1(F)F.O=C(NCc1ccccc1)[C@]1(F)CC1(F)F
InChIInChI=1S/2C11H10F3NO/c2*12-10(7-11(10,13)14)9(16)15-6-8-4-2-1-3-5-8/h2*1-5H,6-7H2,(H,15,16)/t2*10-/m10/s1
InChIKeyRQMVYJOUULZXOF-FTYBWHBYSA-N
MW458.40 g/mol
LogP4.10
Rot. Bonds6

About (1S)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide;(1R)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide

(1S)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide;(1R)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide (PubChem CID 139188876) has the molecular formula C22H20F6N2O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is (1S)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide;(1R)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide;(1R)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide
PubChem CID139188876
Molecular FormulaC22H20F6N2O2
Molecular Weight458.40 g/mol
Exact Mass458.14
IUPAC Name(1S)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide;(1R)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide
SMILESO=C(NCc1ccccc1)[C@@]1(F)CC1(F)F.O=C(NCc1ccccc1)[C@]1(F)CC1(F)F
InChIInChI=1S/2C11H10F3NO/c2*12-10(7-11(10,13)14)9(16)15-6-8-4-2-1-3-5-8/h2*1-5H,6-7H2,(H,15,16)/t2*10-/m10/s1
InChIKeyRQMVYJOUULZXOF-FTYBWHBYSA-N
XLogP4.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide;(1R)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide;(1R)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide (CID 139188876) is (1S)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide;(1R)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide;(1R)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide;(1R)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide is O=C(NCc1ccccc1)[C@@]1(F)CC1(F)F.O=C(NCc1ccccc1)[C@]1(F)CC1(F)F.
What is the InChIKey of (1S)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide;(1R)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide?
The InChIKey is RQMVYJOUULZXOF-FTYBWHBYSA-N. The full InChI is InChI=1S/2C11H10F3NO/c2*12-10(7-11(10,13)14)9(16)15-6-8-4-2-1-3-5-8/h2*1-5H,6-7H2,(H,15,16)/t2*10-/m10/s1.
What are the key properties of (1S)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide;(1R)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide?
(1S)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide;(1R)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide;(1R)-N-benzyl-1,2,2-trifluorocyclopropane-1-carboxamide is sourced from PubChem (CID 139188876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).