N-tert-butylsulfanyl-2-(4,4-difluorocyclohexyl)ethanamine

C12H23F2NS — CID 144763414

IUPACN-tert-butylsulfanyl-2-(4,4-difluorocyclohexyl)ethanamine
SMILESCC(C)(C)SNCCC1CCC(F)(F)CC1
InChIInChI=1S/C12H23F2NS/c1-11(2,3)16-15-9-6-10-4-7-12(13,14)8-5-10/h10,15H,4-9H2,1-3H3
InChIKeyRBNQHYRIORWHJD-UHFFFAOYSA-N
MW251.39 g/mol
LogP4.24
Rot. Bonds4

About N-tert-butylsulfanyl-2-(4,4-difluorocyclohexyl)ethanamine

N-tert-butylsulfanyl-2-(4,4-difluorocyclohexyl)ethanamine (PubChem CID 144763414) has the molecular formula C12H23F2NS and a molecular weight of 251.39 g/mol. Its IUPAC name is N-tert-butylsulfanyl-2-(4,4-difluorocyclohexyl)ethanamine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-2-(4,4-difluorocyclohexyl)ethanamine
PubChem CID144763414
Molecular FormulaC12H23F2NS
Molecular Weight251.39 g/mol
Exact Mass251.15
IUPAC NameN-tert-butylsulfanyl-2-(4,4-difluorocyclohexyl)ethanamine
SMILESCC(C)(C)SNCCC1CCC(F)(F)CC1
InChIInChI=1S/C12H23F2NS/c1-11(2,3)16-15-9-6-10-4-7-12(13,14)8-5-10/h10,15H,4-9H2,1-3H3
InChIKeyRBNQHYRIORWHJD-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4-Difluorocyclohexyl)ethan-1-amine hydrochloride
CID 105452554
2-(2,2-Difluorocyclohexyl)ethan-1-amine
CID 83854840
(R)-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 11369654
N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 134920322
4,4-Difluorocyclohexaneethanamine
CID 72212378
(4,4-Difluorocyclohexyl)methanamine;ethane
CID 91075348
N-[1-(2,2-difluorocyclohexyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 117761743
(2S)-1-(4,4-difluorocyclohexyl)propan-2-amine
CID 117762067
1-(4,4-Difluorocyclohexyl)propan-2-amine
CID 117762069
N-[(2S)-1-(4,4-difluorocyclohexyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 117762255
(R)-N-[(2S)-1-(4,4-difluorocyclohexyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 117762256
N-[1-(4,4-difluorocyclohexyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 117762257

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-2-(4,4-difluorocyclohexyl)ethanamine?
The IUPAC name of N-tert-butylsulfanyl-2-(4,4-difluorocyclohexyl)ethanamine (CID 144763414) is N-tert-butylsulfanyl-2-(4,4-difluorocyclohexyl)ethanamine.
What is the SMILES notation for N-tert-butylsulfanyl-2-(4,4-difluorocyclohexyl)ethanamine?
The canonical SMILES for N-tert-butylsulfanyl-2-(4,4-difluorocyclohexyl)ethanamine is CC(C)(C)SNCCC1CCC(F)(F)CC1.
What is the InChIKey of N-tert-butylsulfanyl-2-(4,4-difluorocyclohexyl)ethanamine?
The InChIKey is RBNQHYRIORWHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2NS/c1-11(2,3)16-15-9-6-10-4-7-12(13,14)8-5-10/h10,15H,4-9H2,1-3H3.
What are the key properties of N-tert-butylsulfanyl-2-(4,4-difluorocyclohexyl)ethanamine?
N-tert-butylsulfanyl-2-(4,4-difluorocyclohexyl)ethanamine has a molecular weight of 251.39 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-2-(4,4-difluorocyclohexyl)ethanamine is sourced from PubChem (CID 144763414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).