(2S)-1-N-[(2R)-3-[(3,3-difluorocyclobutyl)methylamino]-1,1,1-trifluoropropan-2-yl]-3,3,3-trifluoropropane-1,2-diamine

C11H17F8N3 — CID 167065006

IUPAC(2S)-1-N-[(2R)-3-[(3,3-difluorocyclobutyl)methylamino]-1,1,1-trifluoropropan-2-yl]-3,3,3-trifluoropropane-1,2-diamine
SMILESN[C@@H](CN[C@H](CNCC1CC(F)(F)C1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H17F8N3/c12-9(13)1-6(2-9)3-21-5-8(11(17,18)19)22-4-7(20)10(14,15)16/h6-8,21-22H,1-5,20H2/t7-,8+/m0/s1
InChIKeyJSRLZKYGPYCDBW-JGVFFNPUSA-N
MW343.26 g/mol
LogP2.03
Rot. Bonds7

About (2S)-1-N-[(2R)-3-[(3,3-difluorocyclobutyl)methylamino]-1,1,1-trifluoropropan-2-yl]-3,3,3-trifluoropropane-1,2-diamine

(2S)-1-N-[(2R)-3-[(3,3-difluorocyclobutyl)methylamino]-1,1,1-trifluoropropan-2-yl]-3,3,3-trifluoropropane-1,2-diamine (PubChem CID 167065006) has the molecular formula C11H17F8N3 and a molecular weight of 343.26 g/mol. Its IUPAC name is (2S)-1-N-[(2R)-3-[(3,3-difluorocyclobutyl)methylamino]-1,1,1-trifluoropropan-2-yl]-3,3,3-trifluoropropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[(2R)-3-[(3,3-difluorocyclobutyl)methylamino]-1,1,1-trifluoropropan-2-yl]-3,3,3-trifluoropropane-1,2-diamine
PubChem CID167065006
Molecular FormulaC11H17F8N3
Molecular Weight343.26 g/mol
Exact Mass343.13
IUPAC Name(2S)-1-N-[(2R)-3-[(3,3-difluorocyclobutyl)methylamino]-1,1,1-trifluoropropan-2-yl]-3,3,3-trifluoropropane-1,2-diamine
SMILESN[C@@H](CN[C@H](CNCC1CC(F)(F)C1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H17F8N3/c12-9(13)1-6(2-9)3-21-5-8(11(17,18)19)22-4-7(20)10(14,15)16/h6-8,21-22H,1-5,20H2/t7-,8+/m0/s1
InChIKeyJSRLZKYGPYCDBW-JGVFFNPUSA-N
XLogP2.03
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-1-N-[(2R)-3-[(3,3-difluorocyclobutyl)methylamino]-1,1,1-trifluoropropan-2-yl]-3,3,3-trifluoropropane-1,2-diamine with MolForge

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Related Compounds

N-((3,3-difluorocyclobutyl)methyl)propan-2-amine
CID 121208180
N-[(3,3-difluorocyclobutyl)methyl]piperidin-3-amine
CID 131111154
N-[(3,3-difluorocyclobutyl)methyl]-3-methylbutan-2-amine
CID 149232930
3-(1-amino-2,2,2-trifluoroethyl)-N-(3-fluorocyclobutyl)cyclobutan-1-amine
CID 156076617
(2S)-2-(trifluoromethyl)-N-[(2S)-4,4,4-trifluoro-3-methylbutan-2-yl]cyclobutan-1-amine
CID 162620667
N-[(3,3-difluorocyclobutyl)methyl]ethanamine;ethanamine
CID 163239253
N-methyl-N-[[3-(trifluoromethyl)pyrrolidin-2-yl]methyl]cyclobutanamine
CID 172335193
N-methyl-N-[[4-(trifluoromethyl)pyrrolidin-2-yl]methyl]cyclobutanamine
CID 172335970
3-N-[(3,3-difluorocyclobutyl)methyl]-1-N-methyl-1-N-propan-2-ylbutane-1,3-diamine
CID 177148551
(2R)-1-N-(2,2-difluoroethyl)-4-methylpentane-1,2-diamine
CID 177282026
3,3-difluoro-N-methyl-1-(methylaminomethyl)cyclobutan-1-amine;ethane
CID 178106563
4-methyl-1-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine
CID 61150222

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[(2R)-3-[(3,3-difluorocyclobutyl)methylamino]-1,1,1-trifluoropropan-2-yl]-3,3,3-trifluoropropane-1,2-diamine?
The IUPAC name of (2S)-1-N-[(2R)-3-[(3,3-difluorocyclobutyl)methylamino]-1,1,1-trifluoropropan-2-yl]-3,3,3-trifluoropropane-1,2-diamine (CID 167065006) is (2S)-1-N-[(2R)-3-[(3,3-difluorocyclobutyl)methylamino]-1,1,1-trifluoropropan-2-yl]-3,3,3-trifluoropropane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[(2R)-3-[(3,3-difluorocyclobutyl)methylamino]-1,1,1-trifluoropropan-2-yl]-3,3,3-trifluoropropane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[(2R)-3-[(3,3-difluorocyclobutyl)methylamino]-1,1,1-trifluoropropan-2-yl]-3,3,3-trifluoropropane-1,2-diamine is N[C@@H](CN[C@H](CNCC1CC(F)(F)C1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2S)-1-N-[(2R)-3-[(3,3-difluorocyclobutyl)methylamino]-1,1,1-trifluoropropan-2-yl]-3,3,3-trifluoropropane-1,2-diamine?
The InChIKey is JSRLZKYGPYCDBW-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H17F8N3/c12-9(13)1-6(2-9)3-21-5-8(11(17,18)19)22-4-7(20)10(14,15)16/h6-8,21-22H,1-5,20H2/t7-,8+/m0/s1.
What are the key properties of (2S)-1-N-[(2R)-3-[(3,3-difluorocyclobutyl)methylamino]-1,1,1-trifluoropropan-2-yl]-3,3,3-trifluoropropane-1,2-diamine?
(2S)-1-N-[(2R)-3-[(3,3-difluorocyclobutyl)methylamino]-1,1,1-trifluoropropan-2-yl]-3,3,3-trifluoropropane-1,2-diamine has a molecular weight of 343.26 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[(2R)-3-[(3,3-difluorocyclobutyl)methylamino]-1,1,1-trifluoropropan-2-yl]-3,3,3-trifluoropropane-1,2-diamine is sourced from PubChem (CID 167065006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).