(5R,6S)-5-chloro-6-fluoro-N-methyl-3-propylheptan-1-amine

C11H23ClFN — CID 156524655

IUPAC(5R,6S)-5-chloro-6-fluoro-N-methyl-3-propylheptan-1-amine
SMILESCCCC(CCNC)C[C@@H](Cl)[C@H](C)F
InChIInChI=1S/C11H23ClFN/c1-4-5-10(6-7-14-3)8-11(12)9(2)13/h9-11,14H,4-8H2,1-3H3/t9-,10?,11+/m0/s1
InChIKeyMHWDSPQJTPJOCB-KHUXNXPUSA-N
MW223.76 g/mol
LogP3.37
Rot. Bonds8

About (5R,6S)-5-chloro-6-fluoro-N-methyl-3-propylheptan-1-amine

(5R,6S)-5-chloro-6-fluoro-N-methyl-3-propylheptan-1-amine (PubChem CID 156524655) has the molecular formula C11H23ClFN and a molecular weight of 223.76 g/mol. Its IUPAC name is (5R,6S)-5-chloro-6-fluoro-N-methyl-3-propylheptan-1-amine.

Molecular Properties

Compound Name(5R,6S)-5-chloro-6-fluoro-N-methyl-3-propylheptan-1-amine
PubChem CID156524655
Molecular FormulaC11H23ClFN
Molecular Weight223.76 g/mol
Exact Mass223.15
IUPAC Name(5R,6S)-5-chloro-6-fluoro-N-methyl-3-propylheptan-1-amine
SMILESCCCC(CCNC)C[C@@H](Cl)[C@H](C)F
InChIInChI=1S/C11H23ClFN/c1-4-5-10(6-7-14-3)8-11(12)9(2)13/h9-11,14H,4-8H2,1-3H3/t9-,10?,11+/m0/s1
InChIKeyMHWDSPQJTPJOCB-KHUXNXPUSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.76
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-chloro-6-fluoro-N-methyl-3-propylheptan-1-amine?
The IUPAC name of (5R,6S)-5-chloro-6-fluoro-N-methyl-3-propylheptan-1-amine (CID 156524655) is (5R,6S)-5-chloro-6-fluoro-N-methyl-3-propylheptan-1-amine.
What is the SMILES notation for (5R,6S)-5-chloro-6-fluoro-N-methyl-3-propylheptan-1-amine?
The canonical SMILES for (5R,6S)-5-chloro-6-fluoro-N-methyl-3-propylheptan-1-amine is CCCC(CCNC)C[C@@H](Cl)[C@H](C)F.
What is the InChIKey of (5R,6S)-5-chloro-6-fluoro-N-methyl-3-propylheptan-1-amine?
The InChIKey is MHWDSPQJTPJOCB-KHUXNXPUSA-N. The full InChI is InChI=1S/C11H23ClFN/c1-4-5-10(6-7-14-3)8-11(12)9(2)13/h9-11,14H,4-8H2,1-3H3/t9-,10?,11+/m0/s1.
What are the key properties of (5R,6S)-5-chloro-6-fluoro-N-methyl-3-propylheptan-1-amine?
(5R,6S)-5-chloro-6-fluoro-N-methyl-3-propylheptan-1-amine has a molecular weight of 223.76 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-chloro-6-fluoro-N-methyl-3-propylheptan-1-amine is sourced from PubChem (CID 156524655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).