(1S)-1-(2-fluoro-5-iodophenyl)hexan-1-amine;hydrochloride

C12H18ClFIN — CID 171235820

IUPAC(1S)-1-(2-fluoro-5-iodophenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@H](N)c1cc(I)ccc1F.Cl
InChIInChI=1S/C12H17FIN.ClH/c1-2-3-4-5-12(15)10-8-9(14)6-7-11(10)13;/h6-8,12H,2-5,15H2,1H3;1H/t12-;/m0./s1
InChIKeyPNXUNXPNCSQFIN-YDALLXLXSA-N
MW357.64 g/mol
LogP4.43
Rot. Bonds5

About (1S)-1-(2-fluoro-5-iodophenyl)hexan-1-amine;hydrochloride

(1S)-1-(2-fluoro-5-iodophenyl)hexan-1-amine;hydrochloride (PubChem CID 171235820) has the molecular formula C12H18ClFIN and a molecular weight of 357.64 g/mol. Its IUPAC name is (1S)-1-(2-fluoro-5-iodophenyl)hexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-fluoro-5-iodophenyl)hexan-1-amine;hydrochloride
PubChem CID171235820
Molecular FormulaC12H18ClFIN
Molecular Weight357.64 g/mol
Exact Mass357.02
IUPAC Name(1S)-1-(2-fluoro-5-iodophenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@H](N)c1cc(I)ccc1F.Cl
InChIInChI=1S/C12H17FIN.ClH/c1-2-3-4-5-12(15)10-8-9(14)6-7-11(10)13;/h6-8,12H,2-5,15H2,1H3;1H/t12-;/m0./s1
InChIKeyPNXUNXPNCSQFIN-YDALLXLXSA-N
XLogP4.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.64
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2-fluoro-5-iodophenyl)pentan-1-amine;hydrochloride
CID 171216184
(1S)-1-(2-fluoro-5-iodophenyl)pentane-1,5-diamine
CID 171235810
(1R)-1-(2-fluoro-5-iodophenyl)butane-1,4-diamine
CID 171216174
(1S)-1-(2-fluoro-5-iodophenyl)butane-1,4-diamine
CID 171235808
(1R)-1-(2-fluoro-5-iodophenyl)propane-1,3-diamine
CID 131016633
(4R)-4-amino-4-(2-fluoro-5-iodophenyl)butan-1-ol;hydrochloride
CID 171216213
(1R)-1-(5-chloro-2-fluorophenyl)hexan-1-amine
CID 171202085
(3R)-3-amino-3-(2-fluoro-5-iodophenyl)propan-1-ol;hydrochloride
CID 171216211
(1R,2S)-1-amino-1-(2-fluoro-5-iodophenyl)hexan-2-ol;hydrochloride
CID 171266085
1-(5-bromo-2-fluorophenyl)octan-1-amine
CID 114894454
1-(2,4-difluoro-5-methylphenyl)decan-1-amine
CID 79723933
1-(2,5-difluoro-4-methylphenyl)heptan-1-amine
CID 114752602

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-fluoro-5-iodophenyl)hexan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2-fluoro-5-iodophenyl)hexan-1-amine;hydrochloride (CID 171235820) is (1S)-1-(2-fluoro-5-iodophenyl)hexan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-fluoro-5-iodophenyl)hexan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2-fluoro-5-iodophenyl)hexan-1-amine;hydrochloride is CCCCC[C@H](N)c1cc(I)ccc1F.Cl.
What is the InChIKey of (1S)-1-(2-fluoro-5-iodophenyl)hexan-1-amine;hydrochloride?
The InChIKey is PNXUNXPNCSQFIN-YDALLXLXSA-N. The full InChI is InChI=1S/C12H17FIN.ClH/c1-2-3-4-5-12(15)10-8-9(14)6-7-11(10)13;/h6-8,12H,2-5,15H2,1H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-(2-fluoro-5-iodophenyl)hexan-1-amine;hydrochloride?
(1S)-1-(2-fluoro-5-iodophenyl)hexan-1-amine;hydrochloride has a molecular weight of 357.64 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-fluoro-5-iodophenyl)hexan-1-amine;hydrochloride is sourced from PubChem (CID 171235820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).