(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(methylaminomethyl)butanal

C16H22FNO2 — CID 143927058

IUPAC(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(methylaminomethyl)butanal
SMILESCC[C@@](C=O)(CNC)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C16H22FNO2/c1-3-16(11-19,10-18-2)13-6-7-14(17)15(8-13)20-9-12-4-5-12/h6-8,11-12,18H,3-5,9-10H2,1-2H3/t16-/m0/s1
InChIKeyFEGHYIHPCBTDMB-INIZCTEOSA-N
MW279.35 g/mol
LogP2.68
Rot. Bonds8

About (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(methylaminomethyl)butanal

(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(methylaminomethyl)butanal (PubChem CID 143927058) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(methylaminomethyl)butanal.

Molecular Properties

Compound Name(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(methylaminomethyl)butanal
PubChem CID143927058
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(methylaminomethyl)butanal
SMILESCC[C@@](C=O)(CNC)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C16H22FNO2/c1-3-16(11-19,10-18-2)13-6-7-14(17)15(8-13)20-9-12-4-5-12/h6-8,11-12,18H,3-5,9-10H2,1-2H3/t16-/m0/s1
InChIKeyFEGHYIHPCBTDMB-INIZCTEOSA-N
XLogP2.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylmethoxy)-1-fluoro-4-(trifluoromethyl)benzene
CID 58479337
4-tert-butyl-2-(cyclopentylmethoxy)-1-fluorobenzene
CID 135194896
1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylmethanamine
CID 142360414
N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide
CID 134541210
N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide
CID 146352870
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-N-methylformamide
CID 142360430
1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylethanamine
CID 142360265
1-butoxy-2,2-dimethylbutane;2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylpropan-2-amine;methanol;molecular hydrogen;yttrium
CID 142399627
(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N,2-dimethylpropan-1-amine
CID 142399901
1-(cyclopropylmethoxy)-2-fluoro-4-(2-methylpentan-2-yl)benzene
CID 146353183
2-(cyclopropylmethoxy)-1-fluoro-4-iodobenzene
CID 131315534
N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide
CID 146352817

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(methylaminomethyl)butanal?
The IUPAC name of (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(methylaminomethyl)butanal (CID 143927058) is (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(methylaminomethyl)butanal.
What is the SMILES notation for (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(methylaminomethyl)butanal?
The canonical SMILES for (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(methylaminomethyl)butanal is CC[C@@](C=O)(CNC)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(methylaminomethyl)butanal?
The InChIKey is FEGHYIHPCBTDMB-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-3-16(11-19,10-18-2)13-6-7-14(17)15(8-13)20-9-12-4-5-12/h6-8,11-12,18H,3-5,9-10H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(methylaminomethyl)butanal?
(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(methylaminomethyl)butanal has a molecular weight of 279.35 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(methylaminomethyl)butanal is sourced from PubChem (CID 143927058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).