(4R)-1-tert-butyl-4-(2,2-difluoroethyl)azepan-4-amine

C12H24F2N2 — CID 155184112

IUPAC(4R)-1-tert-butyl-4-(2,2-difluoroethyl)azepan-4-amine
SMILESCC(C)(C)N1CCC[C@](N)(CC(F)F)CC1
InChIInChI=1S/C12H24F2N2/c1-11(2,3)16-7-4-5-12(15,6-8-16)9-10(13)14/h10H,4-9,15H2,1-3H3/t12-/m1/s1
InChIKeyBYIVLCJQFCAZKM-GFCCVEGCSA-N
MW234.33 g/mol
LogP2.62
Rot. Bonds2

About (4R)-1-tert-butyl-4-(2,2-difluoroethyl)azepan-4-amine

(4R)-1-tert-butyl-4-(2,2-difluoroethyl)azepan-4-amine (PubChem CID 155184112) has the molecular formula C12H24F2N2 and a molecular weight of 234.33 g/mol. Its IUPAC name is (4R)-1-tert-butyl-4-(2,2-difluoroethyl)azepan-4-amine.

Molecular Properties

Compound Name(4R)-1-tert-butyl-4-(2,2-difluoroethyl)azepan-4-amine
PubChem CID155184112
Molecular FormulaC12H24F2N2
Molecular Weight234.33 g/mol
Exact Mass234.19
IUPAC Name(4R)-1-tert-butyl-4-(2,2-difluoroethyl)azepan-4-amine
SMILESCC(C)(C)N1CCC[C@](N)(CC(F)F)CC1
InChIInChI=1S/C12H24F2N2/c1-11(2,3)16-7-4-5-12(15,6-8-16)9-10(13)14/h10H,4-9,15H2,1-3H3/t12-/m1/s1
InChIKeyBYIVLCJQFCAZKM-GFCCVEGCSA-N
XLogP2.62
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-tert-butyl-4-(2,2-difluoroethyl)azepan-4-amine?
The IUPAC name of (4R)-1-tert-butyl-4-(2,2-difluoroethyl)azepan-4-amine (CID 155184112) is (4R)-1-tert-butyl-4-(2,2-difluoroethyl)azepan-4-amine.
What is the SMILES notation for (4R)-1-tert-butyl-4-(2,2-difluoroethyl)azepan-4-amine?
The canonical SMILES for (4R)-1-tert-butyl-4-(2,2-difluoroethyl)azepan-4-amine is CC(C)(C)N1CCC[C@](N)(CC(F)F)CC1.
What is the InChIKey of (4R)-1-tert-butyl-4-(2,2-difluoroethyl)azepan-4-amine?
The InChIKey is BYIVLCJQFCAZKM-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H24F2N2/c1-11(2,3)16-7-4-5-12(15,6-8-16)9-10(13)14/h10H,4-9,15H2,1-3H3/t12-/m1/s1.
What are the key properties of (4R)-1-tert-butyl-4-(2,2-difluoroethyl)azepan-4-amine?
(4R)-1-tert-butyl-4-(2,2-difluoroethyl)azepan-4-amine has a molecular weight of 234.33 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-tert-butyl-4-(2,2-difluoroethyl)azepan-4-amine is sourced from PubChem (CID 155184112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).