(3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine

C9H19FN2 — CID 167295224

IUPAC(3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine
SMILESCN[C@@H]1CN(C)CCC[C@]1(C)F
InChIInChI=1S/C9H19FN2/c1-9(10)5-4-6-12(3)7-8(9)11-2/h8,11H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyYOZUUBAZJUCGQQ-BDAKNGLRSA-N
MW174.26 g/mol
LogP1.03
Rot. Bonds1

About (3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine

(3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine (PubChem CID 167295224) has the molecular formula C9H19FN2 and a molecular weight of 174.26 g/mol. Its IUPAC name is (3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine
PubChem CID167295224
Molecular FormulaC9H19FN2
Molecular Weight174.26 g/mol
Exact Mass174.15
IUPAC Name(3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine
SMILESCN[C@@H]1CN(C)CCC[C@]1(C)F
InChIInChI=1S/C9H19FN2/c1-9(10)5-4-6-12(3)7-8(9)11-2/h8,11H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyYOZUUBAZJUCGQQ-BDAKNGLRSA-N
XLogP1.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-(Azepan-1-yl)ethyl)(propan-2-yl)amine
CID 23518735
N,N-dimethylazepan-3-amine
CID 56686919
1-cyclopropyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]propan-2-amine
CID 75383148
(3S)-N,N-dimethylazepan-3-amine
CID 10558729
4-Ethyl-4-fluoroazepane
CID 103983790
1-(2-Fluoroethyl)azepan-3-amine
CID 139698915
7-Fluoro-2,3,4,4,5-pentamethylazepan-3-amine
CID 142051535
1-(6-fluoro-1-sulfanylazepan-4-yl)-N-methylethanamine
CID 143008071
(3R,4S)-4-fluoro-4-methylazepan-3-amine
CID 155145527
4-Fluoro-4-methylazepan-3-amine
CID 155146032
(3S)-6-fluoro-N,1-dimethylazepan-3-amine
CID 155190212
4-ethyl-5-fluoro-1-N-methyl-2-N-propylhexane-1,2-diamine
CID 156206529

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine?
The IUPAC name of (3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine (CID 167295224) is (3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine.
What is the SMILES notation for (3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine?
The canonical SMILES for (3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine is CN[C@@H]1CN(C)CCC[C@]1(C)F.
What is the InChIKey of (3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine?
The InChIKey is YOZUUBAZJUCGQQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H19FN2/c1-9(10)5-4-6-12(3)7-8(9)11-2/h8,11H,4-7H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of (3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine?
(3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine has a molecular weight of 174.26 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine is sourced from PubChem (CID 167295224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).