1-N-[(1R)-1-fluoroethyl]-2,2-dimethylpentane-1,4-diamine

C9H21FN2 — CID 163532861

IUPAC1-N-[(1R)-1-fluoroethyl]-2,2-dimethylpentane-1,4-diamine
SMILESCC(N)CC(C)(C)CN[C@@H](C)F
InChIInChI=1S/C9H21FN2/c1-7(11)5-9(3,4)6-12-8(2)10/h7-8,12H,5-6,11H2,1-4H3/t7?,8-/m0/s1
InChIKeyVVJCXHLZWJCPRQ-MQWKRIRWSA-N
MW176.28 g/mol
LogP1.65
Rot. Bonds5

About 1-N-[(1R)-1-fluoroethyl]-2,2-dimethylpentane-1,4-diamine

1-N-[(1R)-1-fluoroethyl]-2,2-dimethylpentane-1,4-diamine (PubChem CID 163532861) has the molecular formula C9H21FN2 and a molecular weight of 176.28 g/mol. Its IUPAC name is 1-N-[(1R)-1-fluoroethyl]-2,2-dimethylpentane-1,4-diamine.

Molecular Properties

Compound Name1-N-[(1R)-1-fluoroethyl]-2,2-dimethylpentane-1,4-diamine
PubChem CID163532861
Molecular FormulaC9H21FN2
Molecular Weight176.28 g/mol
Exact Mass176.17
IUPAC Name1-N-[(1R)-1-fluoroethyl]-2,2-dimethylpentane-1,4-diamine
SMILESCC(N)CC(C)(C)CN[C@@H](C)F
InChIInChI=1S/C9H21FN2/c1-7(11)5-9(3,4)6-12-8(2)10/h7-8,12H,5-6,11H2,1-4H3/t7?,8-/m0/s1
InChIKeyVVJCXHLZWJCPRQ-MQWKRIRWSA-N
XLogP1.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R)-1-fluoroethyl]-2,2-dimethylpentane-1,4-diamine?
The IUPAC name of 1-N-[(1R)-1-fluoroethyl]-2,2-dimethylpentane-1,4-diamine (CID 163532861) is 1-N-[(1R)-1-fluoroethyl]-2,2-dimethylpentane-1,4-diamine.
What is the SMILES notation for 1-N-[(1R)-1-fluoroethyl]-2,2-dimethylpentane-1,4-diamine?
The canonical SMILES for 1-N-[(1R)-1-fluoroethyl]-2,2-dimethylpentane-1,4-diamine is CC(N)CC(C)(C)CN[C@@H](C)F.
What is the InChIKey of 1-N-[(1R)-1-fluoroethyl]-2,2-dimethylpentane-1,4-diamine?
The InChIKey is VVJCXHLZWJCPRQ-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H21FN2/c1-7(11)5-9(3,4)6-12-8(2)10/h7-8,12H,5-6,11H2,1-4H3/t7?,8-/m0/s1.
What are the key properties of 1-N-[(1R)-1-fluoroethyl]-2,2-dimethylpentane-1,4-diamine?
1-N-[(1R)-1-fluoroethyl]-2,2-dimethylpentane-1,4-diamine has a molecular weight of 176.28 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1R)-1-fluoroethyl]-2,2-dimethylpentane-1,4-diamine is sourced from PubChem (CID 163532861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).