(2S)-4-(3-tert-butyl-4-chloro-5-fluorophenyl)-2-fluorobutan-1-amine

C14H20ClF2N — CID 90210113

IUPAC(2S)-4-(3-tert-butyl-4-chloro-5-fluorophenyl)-2-fluorobutan-1-amine
SMILESCC(C)(C)c1cc(CC[C@H](F)CN)cc(F)c1Cl
InChIInChI=1S/C14H20ClF2N/c1-14(2,3)11-6-9(4-5-10(16)8-18)7-12(17)13(11)15/h6-7,10H,4-5,8,18H2,1-3H3/t10-/m0/s1
InChIKeySEQPUGACESGIDV-JTQLQIEISA-N
MW275.77 g/mol
LogP4.01
Rot. Bonds4

About (2S)-4-(3-tert-butyl-4-chloro-5-fluorophenyl)-2-fluorobutan-1-amine

(2S)-4-(3-tert-butyl-4-chloro-5-fluorophenyl)-2-fluorobutan-1-amine (PubChem CID 90210113) has the molecular formula C14H20ClF2N and a molecular weight of 275.77 g/mol. Its IUPAC name is (2S)-4-(3-tert-butyl-4-chloro-5-fluorophenyl)-2-fluorobutan-1-amine.

Molecular Properties

Compound Name(2S)-4-(3-tert-butyl-4-chloro-5-fluorophenyl)-2-fluorobutan-1-amine
PubChem CID90210113
Molecular FormulaC14H20ClF2N
Molecular Weight275.77 g/mol
Exact Mass275.13
IUPAC Name(2S)-4-(3-tert-butyl-4-chloro-5-fluorophenyl)-2-fluorobutan-1-amine
SMILESCC(C)(C)c1cc(CC[C@H](F)CN)cc(F)c1Cl
InChIInChI=1S/C14H20ClF2N/c1-14(2,3)11-6-9(4-5-10(16)8-18)7-12(17)13(11)15/h6-7,10H,4-5,8,18H2,1-3H3/t10-/m0/s1
InChIKeySEQPUGACESGIDV-JTQLQIEISA-N
XLogP4.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.77
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-tert-butyl-4-chloro-5-fluorophenyl)-2-fluorobutan-1-amine?
The IUPAC name of (2S)-4-(3-tert-butyl-4-chloro-5-fluorophenyl)-2-fluorobutan-1-amine (CID 90210113) is (2S)-4-(3-tert-butyl-4-chloro-5-fluorophenyl)-2-fluorobutan-1-amine.
What is the SMILES notation for (2S)-4-(3-tert-butyl-4-chloro-5-fluorophenyl)-2-fluorobutan-1-amine?
The canonical SMILES for (2S)-4-(3-tert-butyl-4-chloro-5-fluorophenyl)-2-fluorobutan-1-amine is CC(C)(C)c1cc(CC[C@H](F)CN)cc(F)c1Cl.
What is the InChIKey of (2S)-4-(3-tert-butyl-4-chloro-5-fluorophenyl)-2-fluorobutan-1-amine?
The InChIKey is SEQPUGACESGIDV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20ClF2N/c1-14(2,3)11-6-9(4-5-10(16)8-18)7-12(17)13(11)15/h6-7,10H,4-5,8,18H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-4-(3-tert-butyl-4-chloro-5-fluorophenyl)-2-fluorobutan-1-amine?
(2S)-4-(3-tert-butyl-4-chloro-5-fluorophenyl)-2-fluorobutan-1-amine has a molecular weight of 275.77 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-tert-butyl-4-chloro-5-fluorophenyl)-2-fluorobutan-1-amine is sourced from PubChem (CID 90210113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).