1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol

C16H18FNOS — CID 61434878

IUPAC1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol
SMILESCC(O)c1ccc(N(Cc2ccsc2)C2CC2)c(F)c1
InChIInChI=1S/C16H18FNOS/c1-11(19)13-2-5-16(15(17)8-13)18(14-3-4-14)9-12-6-7-20-10-12/h2,5-8,10-11,14,19H,3-4,9H2,1H3
InChIKeyZMGVKVQCKKRLGN-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.11
Rot. Bonds5

About 1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol

1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol (PubChem CID 61434878) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol.

Molecular Properties

Compound Name1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol
PubChem CID61434878
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol
SMILESCC(O)c1ccc(N(Cc2ccsc2)C2CC2)c(F)c1
InChIInChI=1S/C16H18FNOS/c1-11(19)13-2-5-16(15(17)8-13)18(14-3-4-14)9-12-6-7-20-10-12/h2,5-8,10-11,14,19H,3-4,9H2,1H3
InChIKeyZMGVKVQCKKRLGN-UHFFFAOYSA-N
XLogP4.11
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorophenyl]ethanol
CID 61434629
(1R)-1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-6-fluorophenyl]ethanol
CID 63371267
N-cyclopropyl-4-(ethylaminomethyl)-2-fluoro-N-(thiophen-3-ylmethyl)aniline
CID 61434640
(1R)-1-[4-[cyclopropyl(cyclopropylmethyl)amino]-3-fluorophenyl]ethanol
CID 64521778
4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline
CID 63368575
1-[4-[cyclopentyl(ethyl)amino]-3-fluorophenyl]ethanol
CID 43541379
1-N-cyclopropyl-4-fluoro-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 61434045
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid
CID 61434471
(1R)-1-[4-[cyclopropyl(methyl)amino]-3-fluorophenyl]ethanol
CID 63370674
(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-fluorophenyl]ethanol
CID 78940583
4-[(1R)-1-aminoethyl]-2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 63368274
4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile
CID 107933466

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol?
The IUPAC name of 1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol (CID 61434878) is 1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol.
What is the SMILES notation for 1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol?
The canonical SMILES for 1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol is CC(O)c1ccc(N(Cc2ccsc2)C2CC2)c(F)c1.
What is the InChIKey of 1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol?
The InChIKey is ZMGVKVQCKKRLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS/c1-11(19)13-2-5-16(15(17)8-13)18(14-3-4-14)9-12-6-7-20-10-12/h2,5-8,10-11,14,19H,3-4,9H2,1H3.
What are the key properties of 1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol?
1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol has a molecular weight of 291.39 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol is sourced from PubChem (CID 61434878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).