4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride

C17H29ClFNO — CID 171197822

IUPAC4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride
SMILESCC(C)(C)c1cc([C@H](N)CCF)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C17H28FNO.ClH/c1-16(2,3)12-9-11(14(19)7-8-18)10-13(15(12)20)17(4,5)6;/h9-10,14,20H,7-8,19H2,1-6H3;1H/t14-;/m1./s1
InChIKeySMYYZWXPWBHWHF-PFEQFJNWSA-N
MW317.88 g/mol
LogP4.77
Rot. Bonds3

About 4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride

4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride (PubChem CID 171197822) has the molecular formula C17H29ClFNO and a molecular weight of 317.88 g/mol. Its IUPAC name is 4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride
PubChem CID171197822
Molecular FormulaC17H29ClFNO
Molecular Weight317.88 g/mol
Exact Mass317.19
IUPAC Name4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride
SMILESCC(C)(C)c1cc([C@H](N)CCF)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C17H28FNO.ClH/c1-16(2,3)12-9-11(14(19)7-8-18)10-13(15(12)20)17(4,5)6;/h9-10,14,20H,7-8,19H2,1-6H3;1H/t14-;/m1./s1
InChIKeySMYYZWXPWBHWHF-PFEQFJNWSA-N
XLogP4.77
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.88
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-ditert-butyl-4-[(1R)-1,3-diaminopropyl]phenol;hydrochloride
CID 171197796
4-[(1R)-1-aminopropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197802
4-[(1R)-1-amino-2-cyclopropylethyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197816
3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
CID 170875716
2,6-ditert-butyl-4-[1,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)butyl]phenol
CID 22725890
3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate
CID 170872551
2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87082508
2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride
CID 171201880
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride
CID 171266472
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873
4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride
CID 171217313
4-[(1S,2R)-1-amino-2-hydroxypentyl]-2,6-ditert-butylphenol
CID 171162047

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride?
The IUPAC name of 4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride (CID 171197822) is 4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride?
The canonical SMILES for 4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride is CC(C)(C)c1cc([C@H](N)CCF)cc(C(C)(C)C)c1O.Cl.
What is the InChIKey of 4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride?
The InChIKey is SMYYZWXPWBHWHF-PFEQFJNWSA-N. The full InChI is InChI=1S/C17H28FNO.ClH/c1-16(2,3)12-9-11(14(19)7-8-18)10-13(15(12)20)17(4,5)6;/h9-10,14,20H,7-8,19H2,1-6H3;1H/t14-;/m1./s1.
What are the key properties of 4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride?
4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride has a molecular weight of 317.88 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride is sourced from PubChem (CID 171197822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).