3-bromo-N-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-4-fluoroaniline

C18H29BrFNOSi — CID 172818080

IUPAC3-bromo-N-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-4-fluoroaniline
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCCC[C@H]1Nc1ccc(F)c(Br)c1
InChIInChI=1S/C18H29BrFNOSi/c1-18(2,3)23(4,5)22-17-9-7-6-8-16(17)21-13-10-11-15(20)14(19)12-13/h10-12,16-17,21H,6-9H2,1-5H3/t16-,17-/m1/s1
InChIKeyTVNFLVVWQYVDPT-IAGOWNOFSA-N
MW402.42 g/mol
LogP6.33
Rot. Bonds4

About 3-bromo-N-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-4-fluoroaniline

3-bromo-N-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-4-fluoroaniline (PubChem CID 172818080) has the molecular formula C18H29BrFNOSi and a molecular weight of 402.42 g/mol. Its IUPAC name is 3-bromo-N-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-bromo-N-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-4-fluoroaniline
PubChem CID172818080
Molecular FormulaC18H29BrFNOSi
Molecular Weight402.42 g/mol
Exact Mass401.12
IUPAC Name3-bromo-N-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-4-fluoroaniline
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCCC[C@H]1Nc1ccc(F)c(Br)c1
InChIInChI=1S/C18H29BrFNOSi/c1-18(2,3)23(4,5)22-17-9-7-6-8-16(17)21-13-10-11-15(20)14(19)12-13/h10-12,16-17,21H,6-9H2,1-5H3/t16-,17-/m1/s1
InChIKeyTVNFLVVWQYVDPT-IAGOWNOFSA-N
XLogP6.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-4-fluoroaniline?
The IUPAC name of 3-bromo-N-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-4-fluoroaniline (CID 172818080) is 3-bromo-N-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-4-fluoroaniline.
What is the SMILES notation for 3-bromo-N-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-4-fluoroaniline?
The canonical SMILES for 3-bromo-N-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-4-fluoroaniline is CC(C)(C)[Si](C)(C)O[C@@H]1CCCC[C@H]1Nc1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-4-fluoroaniline?
The InChIKey is TVNFLVVWQYVDPT-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H29BrFNOSi/c1-18(2,3)23(4,5)22-17-9-7-6-8-16(17)21-13-10-11-15(20)14(19)12-13/h10-12,16-17,21H,6-9H2,1-5H3/t16-,17-/m1/s1.
What are the key properties of 3-bromo-N-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-4-fluoroaniline?
3-bromo-N-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-4-fluoroaniline has a molecular weight of 402.42 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-4-fluoroaniline is sourced from PubChem (CID 172818080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).