(1S)-N-(tert-butylsulfinylmethyl)-1-(5-cyclopropyl-2-fluorophenyl)ethanamine

C16H24FNOS — CID 134602217

IUPAC(1S)-N-(tert-butylsulfinylmethyl)-1-(5-cyclopropyl-2-fluorophenyl)ethanamine
SMILESC[C@H](NCS(=O)C(C)(C)C)c1cc(C2CC2)ccc1F
InChIInChI=1S/C16H24FNOS/c1-11(18-10-20(19)16(2,3)4)14-9-13(12-5-6-12)7-8-15(14)17/h7-9,11-12,18H,5-6,10H2,1-4H3/t11-,20?/m0/s1
InChIKeyHFRVEQIRXSJSRX-ZOZMEPSFSA-N
MW297.44 g/mol
LogP3.86
Rot. Bonds5

About (1S)-N-(tert-butylsulfinylmethyl)-1-(5-cyclopropyl-2-fluorophenyl)ethanamine

(1S)-N-(tert-butylsulfinylmethyl)-1-(5-cyclopropyl-2-fluorophenyl)ethanamine (PubChem CID 134602217) has the molecular formula C16H24FNOS and a molecular weight of 297.44 g/mol. Its IUPAC name is (1S)-N-(tert-butylsulfinylmethyl)-1-(5-cyclopropyl-2-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-(tert-butylsulfinylmethyl)-1-(5-cyclopropyl-2-fluorophenyl)ethanamine
PubChem CID134602217
Molecular FormulaC16H24FNOS
Molecular Weight297.44 g/mol
Exact Mass297.16
IUPAC Name(1S)-N-(tert-butylsulfinylmethyl)-1-(5-cyclopropyl-2-fluorophenyl)ethanamine
SMILESC[C@H](NCS(=O)C(C)(C)C)c1cc(C2CC2)ccc1F
InChIInChI=1S/C16H24FNOS/c1-11(18-10-20(19)16(2,3)4)14-9-13(12-5-6-12)7-8-15(14)17/h7-9,11-12,18H,5-6,10H2,1-4H3/t11-,20?/m0/s1
InChIKeyHFRVEQIRXSJSRX-ZOZMEPSFSA-N
XLogP3.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-N-[(1R)-1-(5-cyclopropyl-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 170942635
(1R)-1-(5-cyclopropyl-2-fluorophenyl)ethanamine
CID 170449741
N-[(4-cyclopropyl-2-fluorophenyl)methyl]propan-2-amine
CID 62490162
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 82963868
N-[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 126531678
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 138690058
1-(5-bromo-2-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 82964766
4-(4-tert-butylcyclohexyl)-1,2-difluorobenzene
CID 144902495
1-(2,5-difluorophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43674183
N-[(4-cyclopropylphenyl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 79969797
(R)-N-[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 169081085
1-(5-bromo-2-fluorophenyl)-N-(cyclohexylmethyl)ethanamine
CID 82962734

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(tert-butylsulfinylmethyl)-1-(5-cyclopropyl-2-fluorophenyl)ethanamine?
The IUPAC name of (1S)-N-(tert-butylsulfinylmethyl)-1-(5-cyclopropyl-2-fluorophenyl)ethanamine (CID 134602217) is (1S)-N-(tert-butylsulfinylmethyl)-1-(5-cyclopropyl-2-fluorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-(tert-butylsulfinylmethyl)-1-(5-cyclopropyl-2-fluorophenyl)ethanamine?
The canonical SMILES for (1S)-N-(tert-butylsulfinylmethyl)-1-(5-cyclopropyl-2-fluorophenyl)ethanamine is C[C@H](NCS(=O)C(C)(C)C)c1cc(C2CC2)ccc1F.
What is the InChIKey of (1S)-N-(tert-butylsulfinylmethyl)-1-(5-cyclopropyl-2-fluorophenyl)ethanamine?
The InChIKey is HFRVEQIRXSJSRX-ZOZMEPSFSA-N. The full InChI is InChI=1S/C16H24FNOS/c1-11(18-10-20(19)16(2,3)4)14-9-13(12-5-6-12)7-8-15(14)17/h7-9,11-12,18H,5-6,10H2,1-4H3/t11-,20?/m0/s1.
What are the key properties of (1S)-N-(tert-butylsulfinylmethyl)-1-(5-cyclopropyl-2-fluorophenyl)ethanamine?
(1S)-N-(tert-butylsulfinylmethyl)-1-(5-cyclopropyl-2-fluorophenyl)ethanamine has a molecular weight of 297.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(tert-butylsulfinylmethyl)-1-(5-cyclopropyl-2-fluorophenyl)ethanamine is sourced from PubChem (CID 134602217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).