[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium

C17H25F2N2O+ — CID 8710655

IUPAC[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)N[C@H]1CCCC[C@H]1C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H24F2N2O/c1-11-5-3-4-6-16(11)21-17(22)10-20-12(2)13-7-8-14(18)15(19)9-13/h7-9,11-12,16,20H,3-6,10H2,1-2H3,(H,21,22)/p+1/t11-,12+,16+/m1/s1
InChIKeySHMFOUQUWYHFKL-WQGACYEGSA-O
MW311.40 g/mol
LogP2.28
Rot. Bonds5

About [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium

[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium (PubChem CID 8710655) has the molecular formula C17H25F2N2O+ and a molecular weight of 311.40 g/mol. Its IUPAC name is [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
PubChem CID8710655
Molecular FormulaC17H25F2N2O+
Molecular Weight311.40 g/mol
Exact Mass311.19
IUPAC Name[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)N[C@H]1CCCC[C@H]1C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H24F2N2O/c1-11-5-3-4-6-16(11)21-17(22)10-20-12(2)13-7-8-14(18)15(19)9-13/h7-9,11-12,16,20H,3-6,10H2,1-2H3,(H,21,22)/p+1/t11-,12+,16+/m1/s1
InChIKeySHMFOUQUWYHFKL-WQGACYEGSA-O
XLogP2.28
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium with MolForge

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Related Compounds

[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8594454
[(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8676759
[(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8676764
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9132177
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 8717851
2-(3,4-difluorophenoxy)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7707055
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 8639286
[2-(1-adamantylamino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376217
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376014
2-(2,4-difluorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 110488908
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 11935889
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 11935883

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium (CID 8710655) is [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium is C[C@H]([NH2+]CC(=O)N[C@H]1CCCC[C@H]1C)c1ccc(F)c(F)c1.
What is the InChIKey of [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium?
The InChIKey is SHMFOUQUWYHFKL-WQGACYEGSA-O. The full InChI is InChI=1S/C17H24F2N2O/c1-11-5-3-4-6-16(11)21-17(22)10-20-12(2)13-7-8-14(18)15(19)9-13/h7-9,11-12,16,20H,3-6,10H2,1-2H3,(H,21,22)/p+1/t11-,12+,16+/m1/s1.
What are the key properties of [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium?
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium has a molecular weight of 311.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 8710655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).