[(1S)-1-formyl-6-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid

C21H18F3NO4 — CID 174226399

IUPAC[(1S)-1-formyl-6-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
SMILESO=C[C@@]1(NC(=O)O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2CCC12CC2
InChIInChI=1S/C21H18F3NO4/c22-21(23,24)29-16-4-1-13(2-5-16)14-3-6-17-15(11-14)7-8-19(9-10-19)20(17,12-26)25-18(27)28/h1-6,11-12,25H,7-10H2,(H,27,28)/t20-/m1/s1
InChIKeyAVIQRXAVIAAWIU-HXUWFJFHSA-N
MW405.37 g/mol
LogP4.64
Rot. Bonds4

About [(1S)-1-formyl-6-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid

[(1S)-1-formyl-6-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (PubChem CID 174226399) has the molecular formula C21H18F3NO4 and a molecular weight of 405.37 g/mol. Its IUPAC name is [(1S)-1-formyl-6-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-formyl-6-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
PubChem CID174226399
Molecular FormulaC21H18F3NO4
Molecular Weight405.37 g/mol
Exact Mass405.12
IUPAC Name[(1S)-1-formyl-6-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
SMILESO=C[C@@]1(NC(=O)O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2CCC12CC2
InChIInChI=1S/C21H18F3NO4/c22-21(23,24)29-16-4-1-13(2-5-16)14-3-6-17-15(11-14)7-8-19(9-10-19)20(17,12-26)25-18(27)28/h1-6,11-12,25H,7-10H2,(H,27,28)/t20-/m1/s1
InChIKeyAVIQRXAVIAAWIU-HXUWFJFHSA-N
XLogP4.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228258
[6-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl] carbamate
CID 175296578
N,2-dihydroxy-5-[4-(trifluoromethoxy)phenyl]benzamide
CID 118180284
2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084763
2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084833
2-fluoro-5-[4-(trifluoromethoxy)phenyl]phenol
CID 53219695
N-[1-[4-(trifluoromethoxy)phenyl]cyclopropyl]formamide
CID 134332225
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 70242654
2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 162538499
2-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134626173
2-chloro-4-[4-(trifluoromethoxy)phenyl]benzamide
CID 134626175

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-formyl-6-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The IUPAC name of [(1S)-1-formyl-6-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (CID 174226399) is [(1S)-1-formyl-6-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.
What is the SMILES notation for [(1S)-1-formyl-6-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The canonical SMILES for [(1S)-1-formyl-6-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is O=C[C@@]1(NC(=O)O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2CCC12CC2.
What is the InChIKey of [(1S)-1-formyl-6-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
The InChIKey is AVIQRXAVIAAWIU-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18F3NO4/c22-21(23,24)29-16-4-1-13(2-5-16)14-3-6-17-15(11-14)7-8-19(9-10-19)20(17,12-26)25-18(27)28/h1-6,11-12,25H,7-10H2,(H,27,28)/t20-/m1/s1.
What are the key properties of [(1S)-1-formyl-6-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?
[(1S)-1-formyl-6-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid has a molecular weight of 405.37 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-formyl-6-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydronaphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is sourced from PubChem (CID 174226399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).