N-[(1S,2S)-1-[(3R,4S)-3,4-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

C19H26F3NO2 — CID 11417010

IUPACN-[(1S,2S)-1-[(3R,4S)-3,4-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESC=C[C@H](C)[C@@](C)(CC)O[C@@H](c1ccccc1)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C19H26F3NO2/c1-6-13(3)18(5,7-2)25-16(15-11-9-8-10-12-15)14(4)23-17(24)19(20,21)22/h6,8-14,16H,1,7H2,2-5H3,(H,23,24)/t13-,14-,16+,18+/m0/s1
InChIKeyMPPSMNFEDGWKMN-KJGCVMFHSA-N
MW357.42 g/mol
LogP4.80
Rot. Bonds8

About N-[(1S,2S)-1-[(3R,4S)-3,4-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

N-[(1S,2S)-1-[(3R,4S)-3,4-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 11417010) has the molecular formula C19H26F3NO2 and a molecular weight of 357.42 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(3R,4S)-3,4-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(3R,4S)-3,4-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID11417010
Molecular FormulaC19H26F3NO2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC NameN-[(1S,2S)-1-[(3R,4S)-3,4-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESC=C[C@H](C)[C@@](C)(CC)O[C@@H](c1ccccc1)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C19H26F3NO2/c1-6-13(3)18(5,7-2)25-16(15-11-9-8-10-12-15)14(4)23-17(24)19(20,21)22/h6,8-14,16H,1,7H2,2-5H3,(H,23,24)/t13-,14-,16+,18+/m0/s1
InChIKeyMPPSMNFEDGWKMN-KJGCVMFHSA-N
XLogP4.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 207926
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CID 2897080
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CID 44373569
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CID 19049343
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CID 44210778

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(3R,4S)-3,4-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S,2S)-1-[(3R,4S)-3,4-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (CID 11417010) is N-[(1S,2S)-1-[(3R,4S)-3,4-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S,2S)-1-[(3R,4S)-3,4-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S,2S)-1-[(3R,4S)-3,4-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is C=C[C@H](C)[C@@](C)(CC)O[C@@H](c1ccccc1)[C@H](C)NC(=O)C(F)(F)F.
What is the InChIKey of N-[(1S,2S)-1-[(3R,4S)-3,4-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is MPPSMNFEDGWKMN-KJGCVMFHSA-N. The full InChI is InChI=1S/C19H26F3NO2/c1-6-13(3)18(5,7-2)25-16(15-11-9-8-10-12-15)14(4)23-17(24)19(20,21)22/h6,8-14,16H,1,7H2,2-5H3,(H,23,24)/t13-,14-,16+,18+/m0/s1.
What are the key properties of N-[(1S,2S)-1-[(3R,4S)-3,4-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
N-[(1S,2S)-1-[(3R,4S)-3,4-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 357.42 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[(3R,4S)-3,4-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11417010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).