1-(3,3-difluorocyclopentyl)-3-methyl-4-methylsulfanyl-N-propylbutan-2-amine

C14H27F2NS — CID 114225728

IUPAC1-(3,3-difluorocyclopentyl)-3-methyl-4-methylsulfanyl-N-propylbutan-2-amine
SMILESCCCNC(CC1CCC(F)(F)C1)C(C)CSC
InChIInChI=1S/C14H27F2NS/c1-4-7-17-13(11(2)10-18-3)8-12-5-6-14(15,16)9-12/h11-13,17H,4-10H2,1-3H3
InChIKeyNJEVWBKWUNITEV-UHFFFAOYSA-N
MW279.44 g/mol
LogP4.18
Rot. Bonds8

About 1-(3,3-difluorocyclopentyl)-3-methyl-4-methylsulfanyl-N-propylbutan-2-amine

1-(3,3-difluorocyclopentyl)-3-methyl-4-methylsulfanyl-N-propylbutan-2-amine (PubChem CID 114225728) has the molecular formula C14H27F2NS and a molecular weight of 279.44 g/mol. Its IUPAC name is 1-(3,3-difluorocyclopentyl)-3-methyl-4-methylsulfanyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(3,3-difluorocyclopentyl)-3-methyl-4-methylsulfanyl-N-propylbutan-2-amine
PubChem CID114225728
Molecular FormulaC14H27F2NS
Molecular Weight279.44 g/mol
Exact Mass279.18
IUPAC Name1-(3,3-difluorocyclopentyl)-3-methyl-4-methylsulfanyl-N-propylbutan-2-amine
SMILESCCCNC(CC1CCC(F)(F)C1)C(C)CSC
InChIInChI=1S/C14H27F2NS/c1-4-7-17-13(11(2)10-18-3)8-12-5-6-14(15,16)9-12/h11-13,17H,4-10H2,1-3H3
InChIKeyNJEVWBKWUNITEV-UHFFFAOYSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-Dimethyl-5-[2-(2,2,2-trifluoroethyl)pentyl]-1,3-thiazolidine
CID 143806352
3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine
CID 146254139
2-[[3-[2-[[(3,3-Difluorocyclobutyl)amino]methylsulfanyl]propyl]cyclopentyl]amino]propane-2-thiol
CID 166714677
2-(1,1-Difluoroethyl)-5-methyl-3-methylsulfanylpiperidine
CID 176942873
N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 43434423
N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)cyclohexan-1-amine
CID 43434511
N-(3-methylsulfanylpropyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 43434639
2-(cyclopentylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 63119998
N-(2-methylsulfanylethyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 64755686
N-(2-methyl-3-methylsulfanylpropyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 64755687
N-(2-methylsulfanylethyl)-2-(trifluoromethyl)cyclohexan-1-amine
CID 64758290
N-(2-methyl-3-methylsulfanylpropyl)-2-(trifluoromethyl)cyclohexan-1-amine
CID 64758494

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclopentyl)-3-methyl-4-methylsulfanyl-N-propylbutan-2-amine?
The IUPAC name of 1-(3,3-difluorocyclopentyl)-3-methyl-4-methylsulfanyl-N-propylbutan-2-amine (CID 114225728) is 1-(3,3-difluorocyclopentyl)-3-methyl-4-methylsulfanyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-(3,3-difluorocyclopentyl)-3-methyl-4-methylsulfanyl-N-propylbutan-2-amine?
The canonical SMILES for 1-(3,3-difluorocyclopentyl)-3-methyl-4-methylsulfanyl-N-propylbutan-2-amine is CCCNC(CC1CCC(F)(F)C1)C(C)CSC.
What is the InChIKey of 1-(3,3-difluorocyclopentyl)-3-methyl-4-methylsulfanyl-N-propylbutan-2-amine?
The InChIKey is NJEVWBKWUNITEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F2NS/c1-4-7-17-13(11(2)10-18-3)8-12-5-6-14(15,16)9-12/h11-13,17H,4-10H2,1-3H3.
What are the key properties of 1-(3,3-difluorocyclopentyl)-3-methyl-4-methylsulfanyl-N-propylbutan-2-amine?
1-(3,3-difluorocyclopentyl)-3-methyl-4-methylsulfanyl-N-propylbutan-2-amine has a molecular weight of 279.44 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclopentyl)-3-methyl-4-methylsulfanyl-N-propylbutan-2-amine is sourced from PubChem (CID 114225728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).